Exact Mass: 170.0638

3,4-Dihydroxyphenylglycol, also known as DHPG or DOPEG, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3,4-Dihydroxyphenylglycol is an extremely weak basic (essentially neutral) compound. 3,4-Dihydroxyphenylglycol exists in all living organisms, ranging from bacteria to plants to humans. It is a potent antioxidant (PMID: 30007612). In mammals, 3,4-Dihydroxyphenylglycol is the primary metabolite of norepinephrine and is generated through the action of the enzyme monoamine oxidase (MAO). DHPG is then further metabolized by the enzyme Catechol-O-methyltransferase (COMT) to 3-methoxy-4-hydroxyphenylglycol (MHPG). Within humans, 3,4-dihydroxyphenylglycol participates in a number of enzymatic reactions. In particular, 3,4-dihydroxyphenylglycol can be biosynthesized from 3,4-dihydroxymandelaldehyde; which is mediated by the enzyme alcohol dehydrogenase 1A. In addition, 3,4-dihydroxyphenylglycol and guaiacol can be converted into vanylglycol and pyrocatechol through its interaction with the enzyme catechol O-methyltransferase. Outside of the human body, 3,4-dihydroxyphenylglycol is found, on average, in the highest concentration in olives. High levels of DHPG (up to 368 mg/kg of dry weight) have been found in the pulp of natural black olives. This could make 3,4-dihydroxyphenylglycol a potential biomarker for the consumption of olives and olive oil. 3,4-Dihydroxyphenylglycol has been linked to Menkes disease (PMID: 19234788). DHPG level are lower in Menkes patients (3.57 ¬± 0.40 nM) than healthy infants 8.91 ¬± 0.77 nM). Menkes disease (also called ‚Äúkinky hair disease‚Äù) is an X-linked recessive neurodevelopmental disorder caused by defects in a gene that encodes a copper-transporting ATPase (ATP7A). Affected infants typically appear healthy at birth and show normal neurodevelopment for 2-3 months. Subsequently there is loss of milestones (e.g., smiling, visual tracking, head control) and death in late infancy or childhood (PMID: 19234788). 3,4-Dihydroxyphenylglycol (DOPEG) is a normal norepinephrine metabolite present in CSF, plasma and urine in humans (PMID 6875564). In healthy individuals there is a tendency for free DOPEG to increase and for conjugated DOPEG to decrease with age; plasmatic DOPEG levels are significantly lower in depressed patients as compared to healthy controls (PMID 6671452). DL-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol is found in olive. 4-(1,2-Dihydroxyethyl)benzene-1,2-diol, a normal norepinephrine metabolite, is found to be associated with Menkes syndrome.

2-Biphenylol

2-phenylphenate tetrahydrate

2-Biphenylol is found in lemon. It is an antifungal agent and preservative. 2-Biphenylol is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. 2-Biphenylol is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl HMJ12-A. The practical way of treatment is to immerse citrus fruit in an alkaline aqueous solution of the parent compound or its Na salt Antifungal agent, preservative. It is used for post-harvest control of storage disease in apples, citrus fruit, stone fruit, tomatoes, cucumber and peppers through the use of impregnated wrapping materials or by direct application in a wax. It is used in food seasonings. Inhibitory to a wider range of moulds than Biphenyl HMJ12-A. The practical way of treatment is to immerse citrus fruit in an alkaline aq. soln. of the parent compound or its Na salt. 2-Biphenylol is found in lemon. CONFIDENCE standard compound; INTERNAL_ID 1392; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9460; ORIGINAL_PRECURSOR_SCAN_NO 9456 CONFIDENCE standard compound; INTERNAL_ID 1392; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9365; ORIGINAL_PRECURSOR_SCAN_NO 9363 CONFIDENCE standard compound; INTERNAL_ID 1392; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9398; ORIGINAL_PRECURSOR_SCAN_NO 9393 CONFIDENCE standard compound; INTERNAL_ID 1392; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9460; ORIGINAL_PRECURSOR_SCAN_NO 9457 CONFIDENCE standard compound; INTERNAL_ID 1392; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9464; ORIGINAL_PRECURSOR_SCAN_NO 9459 CONFIDENCE standard compound; INTERNAL_ID 1392; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9412; ORIGINAL_PRECURSOR_SCAN_NO 9407 CONFIDENCE standard compound; INTERNAL_ID 970; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4368; ORIGINAL_PRECURSOR_SCAN_NO 4365 CONFIDENCE standard compound; INTERNAL_ID 970; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4893; ORIGINAL_PRECURSOR_SCAN_NO 4890 CONFIDENCE standard compound; INTERNAL_ID 970; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4862; ORIGINAL_PRECURSOR_SCAN_NO 4859 CONFIDENCE standard compound; INTERNAL_ID 970; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4365; ORIGINAL_PRECURSOR_SCAN_NO 4361 CONFIDENCE standard compound; INTERNAL_ID 970; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4839; ORIGINAL_PRECURSOR_SCAN_NO 4835 CONFIDENCE standard compound; INTERNAL_ID 970; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4877 D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D009676 - Noxae > D002273 - Carcinogens D000890 - Anti-Infective Agents D016573 - Agrochemicals D004202 - Disinfectants D010575 - Pesticides

Propylthiouracil

6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

Propylthiouracil is only found in individuals that have used or taken this drug. It is a thiourea antithyroid agent. Propythiouracil inhibits the synthesis of thyroxine and inhibits the peripheral conversion of throxine to tri-iodothyronine. It is used in the treatment of hyperthyroidism. (From Martindale, The Extra Pharmacopeoia, 30th ed, p534)Propylthiouracil binds to thyroid peroxidase and thereby inhibits the conversion of iodide to iodine. Thyroid peroxidase normally converts iodide to iodine (via hydrogen peroxide as a cofactor) and also catalyzes the incorporation of the resulting iodide molecule onto both the 3 and/or 5 positions of the phenol rings of tyrosines found in thyroglobulin. Thyroglobulin is degraded to produce thyroxine (T4) and tri-iodothyronine (T3), which are the main hormones produced by the thyroid gland. Therefore propylthiouracil effectively inhibits the production of new thyroid hormones. H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent D009676 - Noxae > D000963 - Antimetabolites KEIO_ID P055 Propylthiouracil (6-n-Propylthiouracil), a thioamide antithyroid agent, is an orally active thyroperoxidase and type-1 deiodinase (DIO1) inhibitor. Propylthiouracil can be used for the Graves disease and hyperthyroidism research[1].

penicillic acid

(2E)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE isolated standard

5-Ureido-4-imidazole carboxylate

5-ureidoimidazole-4-carboxylic acid

N-Isopropylammelide

1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate

1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid

1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate

1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid

2-Hydroxy-6-oxo-octa-2,4-dienoate

4-Biphenylol

4-Hydroxybiphenyl

CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4839; ORIGINAL_PRECURSOR_SCAN_NO 4835 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4862; ORIGINAL_PRECURSOR_SCAN_NO 4859 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4877 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4893; ORIGINAL_PRECURSOR_SCAN_NO 4890 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4872; ORIGINAL_PRECURSOR_SCAN_NO 4871 CONFIDENCE standard compound; INTERNAL_ID 1154; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4890; ORIGINAL_PRECURSOR_SCAN_NO 4887

3-Biphenylol

3-Hydroxybiphenyl

Imetit

{[2-(1H-imidazol-5-yl)ethyl]sulfanyl}methanimidamide

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

N-NITROSOGUVACOLINE

1H-indole-3-carbonyl cyanide

Methyl beta-naphthyl ketone

1-(naphthalen-2-yl)ethan-1-one

Methyl beta-naphthyl ketone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") 2-Acetonaphthone is an endogenous metabolite.

Herierin III

6-Methyl-2,5-dihydroxymethyl-gamma-pyranone III

Herierin III is found in mushrooms. Herierin III is a constituent of Hericium erinaceum (lions mane). Constituent of Hericium erinaceum (lions mane). Herierin III is found in mushrooms.

2,6-dimethoxybenzene-1,4-diol

Herierin IV

5-(1-Hydroxyethyl)-2-(hydroxymethyl)-(-)-4H-pyran-4-one

Herierin IV is found in mushrooms. Herierin IV is a constituent of Hericium erinaceum (lions mane). Constituent of Hericium erinaceum (lions mane). Herierin IV is found in mushrooms.

Diphenyl ether

2,2,3-Trihydroxydiphenylether

Diphenyl ether is found in alcoholic beverages. Diphenyl ether is present in muscat grapes, green tea, vanilla, lemon balm, buckwheat, potato chips and grilled beef. Diphenyl ether is a flavouring ingredient Diphenyl ether is a starting material in the production of phenoxathiin via the Ferrario reaction. Phenoxathiin is used in polyamide and polyimide production. Involving similar reactions, diphenyl ether is a significant side product in the high-pressure hydrolysis of chlorobenzene in the production of phenol. Several polybrominated diphenyl ethers (PBDEs) are useful flame retardants. Of penta-, octa-, and decaBDE, the three most common PBDEs, only deca-BDE is still in widespread use since its ban in the European Union in 2003. Deca-BDE, also known as decabromodiphenyl oxide, is a high-volume industrial chemical with over 450,000 kilograms produced annually in the United States. Decabromodiphenyl oxide is sold under the trade name Saytex 102 as a flame retardant in the manufacture of paints and reinforced plastics Present in muscat grapes, green tea, vanilla, lemon balm, buckwheat, potato chips and grilled beef. Flavouring ingredient

Furaneol acetate

2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetic acid

Furaneol acetate is used in meaty and caramel-type flavours. It is used in meaty and caramel-type flavours.

3,4-Methyleneadipic acid

3,4-dimethylidenehexanedioic acid

3,4-Methyleneadipic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.

1Propylthiouracil

1-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

Dihydroxyphenylethyleneglycol

1-phenylethane-1,2,2,2-tetrol

Ethylene glycol diacrylate

Poly(ethylene glycol)-diacrylate macromer

D013501 - Surface-Active Agents > D011092 - Polyethylene Glycols D001697 - Biomedical and Dental Materials

Linsidomine

5-azanidyl-3-(morpholin-4-yl)-1,2,3lambda5-oxadiazol-3-ylium

C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D004791 - Enzyme Inhibitors

n-propylthiouracil

3-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

Penicillic acid

3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid

Dihydrofumigatin

3-methoxy-6-methylbenzene-1,2,4-triol

Dihydrofumigatin is a member of the class of compounds known as ubiquinols. Ubiquinols are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methylbenzene-1,4-diol moiety to which an isoprenyl group is attached at ring position 2(or 6). Dihydrofumigatin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrofumigatin can be found in ceylon cinnamon, which makes dihydrofumigatin a potential biomarker for the consumption of this food product.

1-(4-methoxyphenyl)-2,4-pentadiyne|1-(p-Methoxyphenyl)-pentadiin-(2,4)|1-<4-Methoxy-phenyl>-pentadiin-(2,4)

5-Methoxy-2-(methoxymethyl)-4-pyranone

5-(hydroxymethyl)-2-methoxybenzene-1,3-diol

3,3a,7,7a-tetrahydro-6,7-dihydroxy-2(6H)-1-benzofuran-2-one

(4Z,6R,7R)-5-(2,3-dihydroxybutylidene)furan-2(5H)-one|(4Z,6R,7R)-6,7-dihydroxyocta-2,4-dien-4-lactone|versicolactone A

SCHEMBL7643331

methyl 1-hydroxy-6-oxocyclohex-2-enecarboxylate

2,5-dimethoxybenzene-1,3-diol

coriloxin

3-Hexa-2,4-diinyl-phenol

3,4-Epoxy-5-hydroxycyclohexene-1-carboxylic acid methyl ester

(1S,5R,6S)-5-hydroxy-3-methoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one|cyclobotryoxide

2,5-Bis(hydroxymethyl)furan monoacetate

4-Ethoxy-6-(hydroxymethyl)-2H-pyran-2-one

1-(2-Hydroxyphenyl)-2,4-hexadiyne|2-(Hexadiin-(2,4)-yl)-phenol|2--phenol

(+)-5-acetoxymethyl-5-methylfuran-2-one

Tetrahydroharnsaure

2,4,6-Triazabicyclo[3.2.1]oct-2-ene-7-carboxylicacid,3-amino-,(1R,5S,7S)-(9CI)

Nitrile-3-Hydroxy-2-quinolinecarboxylic acid

indole-3-carbonyl nitrile

A member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position.

propylthiouracil

6-Propyl-2-thiouracil

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2809 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2808; ORIGINAL_PRECURSOR_SCAN_NO 2807 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2807; ORIGINAL_PRECURSOR_SCAN_NO 2805 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2876; ORIGINAL_PRECURSOR_SCAN_NO 2874 INTERNAL_ID 324; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2808 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2808 CONFIDENCE standard compound; INTERNAL_ID 2385 CONFIDENCE standard compound; INTERNAL_ID 1224 CONFIDENCE standard compound; INTERNAL_ID 1166 Propylthiouracil (6-n-Propylthiouracil), a thioamide antithyroid agent, is an orally active thyroperoxidase and type-1 deiodinase (DIO1) inhibitor. Propylthiouracil can be used for the Graves disease and hyperthyroidism research[1].

3,4-Dihydroxyphenylglycol

3,4-Dihydroxyphenylethyleneglycol

A tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. 4-(1,2-Dihydroxyethyl)benzene-1,2-diol, a normal norepinephrine metabolite, is found to be associated with Menkes syndrome.

5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one

2-Acetonaphthone

2-Acetylnaphthalene

CONFIDENCE standard compound; INTERNAL_ID 1243; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4862; ORIGINAL_PRECURSOR_SCAN_NO 4859 CONFIDENCE standard compound; INTERNAL_ID 1243; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4890; ORIGINAL_PRECURSOR_SCAN_NO 4887 CONFIDENCE standard compound; INTERNAL_ID 1243; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4839; ORIGINAL_PRECURSOR_SCAN_NO 4835 CONFIDENCE standard compound; INTERNAL_ID 1243; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4872; ORIGINAL_PRECURSOR_SCAN_NO 4871 CONFIDENCE standard compound; INTERNAL_ID 1243; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4893; ORIGINAL_PRECURSOR_SCAN_NO 4890 CONFIDENCE standard compound; INTERNAL_ID 1243; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4882; ORIGINAL_PRECURSOR_SCAN_NO 4877 CONFIDENCE standard compound; INTERNAL_ID 2446 2-Acetonaphthone is an endogenous metabolite.

3,4-DIHYDROXYPHENYL GLYCOL

5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one_major

2,3,4-Trihydroxybenzylhydrazide

SIN-1 Chloride

5-amino-3-(4-morpholinyl)-1,2,3-oxadiazolium chloride

N-Nitroso-N-morpholinoaminoacetonitrile

3,4-bis(methylene)-Hexanedioic acid

dechloro-Honaucin A

vinylic Honaucin A

&beta

1-(naphthalen-2-yl)ethan-1-one

2-Acetonaphthone is an endogenous metabolite.

Furaneol acetate

3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-, acetate

Herierin III

6-Methyl-2,5-dihydroxymethyl-gamma-pyranone III

Herierin IV

5-(1-Hydroxyethyl)-2-(hydroxymethyl)-(-)-4H-pyran-4-one

WE 8:3;O2

2,4-Hexadienedioic acid 1-ethyl ester

2-ETHYLTHIO-5-METHYL-3H-PYRIMIDIN-4-ONE

Diethyl squarate

1,3-DIACETYL-2-IMIDAZOLIDINONE

2-Amino-5-fluoro-3-pyridinecarboxylic acid methyl ester

5-isopropylbarbituric acid

Bicyclo[1.1.1]pentane-1,3-dicarboxylic acid monomethyl ester

2-(4-chlorophenyl)propan-1-ol

Carbamic acid, (5-methyl-3-isoxazolyl)-, ethyl ester

3,3,3-Trifluoro-2,2-dimethylpropionic acid methyl ester

BIS(HYDROXYMETHYL)PHENYLPHOSPHINE

5-Butyl-2-chloropyrimidine

Ethanedioic acid,1,2-di-2-propen-1-yl ester

1H-1,2,4-Triazole-3-carboxylicacid,5-amino-,propylester(9CI)

4-Isoxazolepropanoicacid,5-amino-3-methyl-(9CI)

2,3-DIMETHOXYHYDROQUINONE

3-(2-HYDROXY-ETHYL)-6-METHYL-1H-PYRIMIDINE-2,4-DIONE

4-(1,3-Oxazol-5-yl)benzonitrile

2-Phenylethanimidamide hydrochloride (1:1)

4-CYANO-2-HYDROXYQUINOLINE

1-(Chloromethyl)-4-ethoxybenzene

3-hydroxyquinoline-2-carbonitrile

2-Oxo-1,2-dihydro-3-quinolinecarbonitrile

4-Methyl-1-naphthaldehyde

Methyl 5-methoxy-1(2H)-pyrazinecarboxylate

(4,6-DIMETHOXY-PYRIMIDIN-2-YL)-HYDRAZINE

4-METHYLENE-CYCLOPENTANE-1,2-DICARBOXYLIC ACID

Ethyl 4,4,4-Trifluorobutyrate

3,5-Difluoropropiophenone

Dimethyl trans,trans-muconate

2,4-Hexadienedioicacid, 1,6-dimethyl ester, (2E,4E)-

Dimethyl 1-cyclobutene-1,2-dicarboxylate

ethyl phenylphosphinate

4-Cyclohexene-1,2-dicarboxylicacid

6-(Chloromethyl)-N,N-dimethylpyridin-2-amine

ETHYL 2-OXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE

2-(6-chloropyridin-3-yl)propan-2-amine

isoindolin-2-amine hydrochloride

2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDIN-6-YLMETHANOL

Benzeneethanol, a-(chloromethyl)-

Pyrimidine, 4-(phenylmethyl)- (9CI)

5-AMINO-2,6-DIMETHOXY-3-HYDROXYPYRIDINE

1H-Imidazole-4-carboxylicacid,2-methoxy-5-methyl-,methylester(9CI)

3-FLUORO-4-METHOXYPHENETHYL ALCOHOL

1,2-dihydroacenaphthylen-5-ol

3-CHLORO-6-METHYL-5-PROPYLPYRIDAZINE

6-amino-5-nitroso-3-methyluracil

2-fluoro-4-methyl-5-nitroaniline

2-(2,4-difluoro-phenyl)-acetamidine

C8H8F2N2 (170.0656)

diethylbut-2-indioat

5-BROMO-3-METHOXYPYRIDIN-2-AMINE

1-Acetonaphthone

TCMDC-123469

(2R,3S)-1-CARBOXY-2,3-DIHYDROXY-4-METHYLCYCLOHEXA-4,6-DIENE

4-methoxy-3-methylbenzyl chloride

(7-methyl-1H-indol-3-yl)acetonitrile

3,4-difluoropropiophenone

2,4,6-Trimethoxypyrimidine

1-Phenoxy-2-chloropropane

2-METHYL-5-NITROANILINE HYDRATE

1,3-(2H4)Benzenedicarboxylic acid

C8H2D4O4 (170.0517)

Ethyl 5-(hydroxymethyl)-1H-pyrazole-3-carboxylate

4-Chloro-5-ethyl-2,6-dimethylpyrimidine

1H-Cyclopenta[b]quinoxaline,2,3-dihydro-

5-Isoxazolealanine,3-methyl-(6CI)

2,2,2-trifluoroethyl butyrate

Benzyl 2-Chloroethyl Ether

Acetic acid,2,2,2-trifluoro-, butyl ester

2-Fluoro-4-methoxyphenylboronic acid

TRIMETHYL-THIOPHEN-2-YLMETHYL-SILANE

C8H14SSi (170.0585)

4-Cyclohexene-1,2-dicarboxylicacid, (1R,2R)-rel-

DIPYRIDIN-2-YLMETHANE

Phthalic Acid-d4

C8H2D4O4 (170.0517)

2-CHLORO-5-ETHYLANISOLE

4-Hydroxychinolin-3-carbonitril

4-(1H-1,2,4-TRIAZOL-1-YL)BENZONITRILE

N-(2-aminoethyl)thiophene-2-carboxamide

4-CHLORO-5-ISOPROPYL-6-METHYLPYRIMIDINE

2-(4-nitro-1H-imidazol-5-yl)guanidine

C4H6N6O2 (170.0552)

1-(4-chloro-2-methylphenyl)-1-methylhydrazine

1H-Imidazo[4,5-g]phthalazine(9CI)

2-Formyl-1H-indole-6-carbonitrile

3-Fluoro-5-(hydroxyMethyl)phenylboronic Acid

3-(Cyanoacetyl)benzonitrile

1H-Pyrazole-3-acetic acid, 4,5-dihydro-5-oxo-, ethyl ester

4-Methylbenzene-1-carboximidamide hydrochloride

1-(4-FLUORO-3-METHOXYPHENYL)ETHAN-1-OL

1-(5-Fluoro-2-methoxyphenyl)ethanol

1-(2-CHLOROPHENYL)-1-PROPANOL

2,4-Difluoropropiophenone

1-chloro-2-ethyl-4-methoxybenzene

6-(1H-Imidazol-1-yl)nicotinonitrile

ethyl 5-methyl-2-oxo-1,3-dihydroimidazole-4-carboxylate

Propanedinitrile,2-(2-phenylhydrazinylidene)-

4-Methoxy-6-methyl-2-(methylthio)pyrimidine

ETHYL 5-AMINO-2-METHYLOXAZOLE-4-CARBOXYLATE

2-(2,4-difluorophenyl)prop-2-en-1-ol

ETHYL 4-OXO-3,4-DIHYDRO-2H-PYRAN-2-CARBOXYLATE

3-(2-isocyanoethyl)-1H-indole

3-(3,4-DIFLUORO-PHENYL)-PROPIONALDEHYDE

Urea,N-hydroxy-N-[2-(1H-imidazol-4-yl)ethyl]- (9CI)

2-Amino-[1,8]naphthyridine-3-carbonitrile

1H-Imidazo[4,5-c][2,7]naphthyridine (9CI)

3-Formyl-1H-indole-6-carbonitrile

(R)-(-)-1-(4-FLUOROPHENOXY)-2-PROPANOL

N-phenylpyridin-4-amine

2-Aminoquinazoline-6-carbonitrile

(2-Fluoro-3-methoxyphenyl)boronic acid

2-methylnaphthalene-1-carbaldehyde

4-Nitro-1H-pyrrole-2-carbohydrazide

(1R)-3-chloro-1-phenylpropan-1-ol

(1R)-3-Chloro-1-phenyl-propan-1-ol

4-OXO-3,4-DIHYDROQUINOLINE-6-CARBONITRILE

5-[ethoxy(hydroxy)methylidene]-2-methyl-1H-imidazol-4-one

3-(3-Chlorophenyl)-1-propanol

2-Oxo-1,2-Dihydroquinoline-7-Carbonitrile

2-(2,5-difluoro-phenyl)-acetamidine

C8H8F2N2 (170.0656)

2-(NAPHTHALEN-1-YL)OXIRANE

1-(4-FLUOROBENZYL)-2-CHLOROBENZIMIDAZOLE

6-Cyano-2-quinolone

Ethyl 5-hydroxy-1-methyl-1H-pyrazole-4-carboxylate

6H-imidazo[4,5-g]cinnoline

8-hydroxyquinoline-2-carbonitrile

2-CHLORO-6-TERT-BUTYL PYRAZINE

1-allyl-3-vinylimidazolium chloride

3-AMINO-2-QUINOXALINECARBONITRILE

5,6-Diamino-1,3-Dimethyluracil

2,5-difluoropropiophenone

3-Fluoro-2-methyl-6-nitroaniline

4-Chloro-3-ethyl-5-methyl-phenol

5-NITRO-2,4,6-TRIAMINOPYRIMIDINE

C4H6N6O2 (170.0552)

6-amino-1-methyl-5-(methylamino)pyrimidine-2,4-dione

Olpimedone

Ethyl 3,3,3-trifluoro-2-methylpropanoate

N-(6-METHYL-3-OXO-2,3-DIHYDRO-1,2,4-TRIAZIN-4(5H)-YL)ACETAMIDE

(3-Fluoro-4-(hydroxymethyl)phenyl)boronic acid

ETHYL 2-METHYL-5-OXO-2,5-DIHYDRO-1H-PYRAZOLE-3-CARBOXYLATE

N-[(6-Chloro-3-pyridinyl)methyl]ethanamine

methyl 3-amino-5-fluoropyridine-2-carboxylate

2-(pyridin-3-ylmethyl)pyridine

Imidazo[1,2-a]indol-9-one

5-HYDROXYMETHYL-FURAN-2-CARBOXYLIC ACID ETHYL ESTER

4-(chloromethyl)-N,N-dimethylpyridin-2-amine

2-METHYL-1-(PROP-2-YN-1-YL)-1H-BENZO[D]IMIDAZOLE

4-chlorophenelzine

3-Fluoro-4-methoxybenzeneboronic acid

2-Methylbenzamidine hydrochloride

2-(DIMETHYLAMINO)-4-METHYLTHIAZOLE-5-CARBALDEHYDE

DIMETHYL PHENYLPHOSPHONITE

2-Anilinopyridine

trans,trans-1,4-diacetoxy-1,3-butadiene

2-(4-Aminophenyl)pyridine

naphthalene-1-carboximidamide

2-(2,6-difluoro-phenyl)-acetamidine

C8H8F2N2 (170.0656)

1-(Chloromethyl)-2-Ethoxybenzene

4-Phenylpyridin-2-amine

2-Amino-3-phenylpyridine

1,3-dimethyl-6-hydrazinouracil

2-Fluoro-6-methoxyphenylboronic acid

1-ethyl-5-methyl-4-nitro-1H-pyrazol-3-amine(SALTDATA: FREE)

5-HYDROXYMETHYL-2-METHYL-FURAN-3-CARBOXYLIC ACID METHYL ESTER

5-Amino-3-methyl-isoxazole-4-carboxylic acid ethyl ester

(2-Fluoro-3-(hydroxymethyl)phenyl)boronic acid

5-Fluoro-2-hydroxymethylphenylboronic acid

4-(1,3-Thiazol-2-yl)morpholine

6-AMINO-2-METHYL-5-NITROPYRIMIDIN-4(1H)-ONE

(S)-1,2-DIHYDROACENAPHTHYLEN-1-OL

1-Oxo-1,2-dihydroisoquinoline-4-carbonitrile

Ethyl acetamido(cyano)acetate

5,5,5-Trifluoropentanoic acid methyl ester

6-Methoxy-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

5-METHYL-[2,3]-BIPYRIDINE

4-fluoro-3-(hydroxymethyl)benzeneboronic acid

2-(3-Aminophenyl)pyridine

3-(2-Chlorophenyl)-1-propanol

3,4-DIHYDRO-2,2-DIMETHYL-4-OXO-2H-PYRAN-6-CARBOXYLIC ACID

5-propyl-2-thiouracil

1-Methylimidazolium tetrafluoroborate

C4H7BF4N2 (170.0638)

Sodium phenolate hydrate (1:1:3)

C6H11NaO4 (170.0555)

4-Cyanobenzoylacetonitrile

2-oxotetrahydrofuran-3-yl methacrylate

3-(4-chlorophenyl)propanol

3-(4-Chlorophenyl)propan-1-ol

2-(4-ETHOXY-PHENYL)-1-METHYL-ETHYLAMINE HYDROCHLORIDE

2-(5-methyl-1H-indol-3-yl)acetonitrile

2-FLUORO-N,4-DIHYDROXYBENZIMIDAMIDE

2-Benzylpyrazine

2-pyrimidinemethanol,4,6-dimethoxy-

2-Fluoro-4-methyl-6-nitroaniline

1-butylimidazolidine-2,4,5-trione

4-Chloro-2-methyl-5-propylpyrimidine

2-[(4-ethynylphenyl)Methylamino]-acetonitrile

3-PYRIDIN-4-YLANILINE

2-(naphthalen-2-yl)acetaldehyde

1H-Imidazole-4-carboxylicacid,2-(methoxymethyl)-,methylester(9CI)

(2-Fluoro-5-methoxyphenyl)boronic acid

5-CHLOROSALICYLALDEHYDE

1H-Imidazo[4,5-c][1,7]naphthyridine (9CI)

1H-Imidazo[4,5-c][1,5]naphthyridine (9CI)

1H-Imidazo[4,5-g]quinoxaline(8CI,9CI)

3,4-BIS(1-METHYLHYDRAZINO)CYCLOBUT-3-ENE-1,2-DIONE

5-chloro-2-(ethylamino)aniline

Isoindolin-5-amine hydrochloride

2-Aminohistidine

2,6-Difluorophenylacetone

6-Isocyanatoquinoline

INDOLIN-1-AMINEHYDROCHLORIDE

3-METHYL-5-PHENYLPYRIDAZINE

Ethanethioic acid,S-bicyclo[2.2.1]hept-2-yl ester

C9H14OS (170.0765)

6-(1H-PYRAZOL-1-YL)NICOTINONITRILE

4-Fluoro-5-methyl-2-nitroaniline

1-ethyl-1H-indole-5-carbonitrile

(S)-3-Chloro-1-phenyl-1-propanol

Pyrimidine, 4-ethoxy-2-(methylthio)-

5,6,7,8-Tetrahydro-1,6-naphthyridine hydrochloride

1,2,3,4-Tetrahydro-2,7-naphthyridine hydrochloride

6-Vinyl-2-Naphthol

methyl 2,2-dimethyl-1-oxidoimidazol-1-ium-4-carboxylate

2-PYRIDIN-4-YL-PHENYLAMINE

2,5-Dimethoxy-4-hydrazinopyrimidine

1H-Imidazo[4,5-g]quinazoline(9CI)

4-Pyridin-3-ylaniline

3-Thiophenecarboxylicacid,4,5-dimethyl-,hydrazide(9CI)

5-Ethylthiophene-3-carbohydrazide

3-Methylbenzenecarboximidamide hydrochloride

4-Oxazolecarboxylicacid,2-(aminomethyl)-5-methyl-,methylester(9CI)

4-propoxy-pyrimidine-2-thiol

Ethyl 3,5-diamino-1H-pyrazole-4-carboxylate

2,5-dimethyl-2,4-hexadienedioic acid

3-(3,5-difluorophenyl)propenol

(R)-2-AMINO-5,5,5-TRIFLUOROPENTANAMIDE

C5H9F3N2O (170.0667)

5-Fluoro-2-methyl-4-nitroaniline

trimethyl-(5-methylthiophen-2-yl)silane

C8H14SSi (170.0585)

(4-Fluoro-2-methoxyphenyl)boronic acid

4,5-DIMETHOXYBENZENE-1,2-DIOL

Ethyl 2-amino-4-methyloxazole-5-carboxylate

2-propan-2-ylsulfonylethanol,hydrate

C5H14O4S (170.0613)

4-Methyl-2,2-bipyridin

2-(5-Oxazolyl)benzonitrile

1-(2-methylsulfanylpyrimidin-5-yl)ethanol

5-FLUORO-2-ISOPROPOXYPHENOL

methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate

Ethyl 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate

5-Acetamido-1H-1,2,4-triazole-3-carboxylic acid

4-FLUORO-3-METHOXYPHENYLBORONIC ACID

fosamine-ammonium

C3H11N2O4P (170.0456)

4-fluoro-2-methyl-6-nitroaniline

3-ETHOXY-4-(1-METHYLHYDRAZINO)CYCLOBUT-3-ENE-1,2-DIONE

2-Chloro-N,N-dimethyl-1,4-benzenediamine

1-(2-Methoxyethyl)-1H-pyrazole-4-carboxylic acid

1-(2-CHLOROETHYL)-4-METHOXYBENZENE

2-Butenethioamide, 2-cyano-3-ethoxy-

5-Pyrrolidin-1-yl-1,3,4-thiadiazol-2-amine

3-Fluoro-2-methoxyphenylboronic acid

2-(1-Cyanoethyl)indole

(2-Chloro-4,6-dimethylphenyl)hydrazine

5-morpholin-4-yl-1,3,4-oxadiazol-2-amine

5-METHYL-2,2-BIPYRIDYL

6,10-Dioxaspiro[4.5]decane-7,9-dione

1-(pyridin-3-yl)cyclopropanamine (Hydrochloride)

2-(4-methyl-1H-indol-3-yl)acetonitrile

N-Methoxy-N,2-dimethyl-oxazole-4-carboxamide

3-Formyl-1H-indole-4-carbonitrile

1-Cyclohexene-1,3-dicarboxylic acid (6CI,9CI)

4-chloro-2-methyl-6-propylpyrimidine

1H-Imidazole-4-carboxylicacid,1-(2-hydroxyethyl)-,methylester(9CI)

6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione

Ethyl 3-(trimethylsilyl)-2-propynoate

C8H14O2Si (170.0763)

2-(2-Aminophenyl)pyridine

1,4-Diacetoxy-2-butyne

Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-2-hydroxy-, (S)-(9CI)

NAPHTHALENE-2-CARBOXAMIDINE

5-phenyl-3h-[1,2,3]triazole-4-carbonitrile

4-Hydroxyquinoline-3-carbonitrile

2-Phenyl-3-pyridinamine

2-Fluoro-5-(hydroxymethyl)phenylboronic acid

2,6-difluoropropiophenone

Propanedinitrile,2-benzoyl-

p-Phthalic acid

C8H2D4O4 (170.0517)

7-Methylnaphthalene-2-carboxaldehyde

4,6-difluoro-2,3-dihydro-1H-inden-1-ol

ETHYL (1-METHYL-1H-1,2,3-TRIAZOL-4-YL)CARBAMATE

4-Ethyl-5-fluoro-2-methoxyphenol

5-Fluoro-2-methyl-3-nitroaniline

1H-Imidazole-4-carboxylicacid,5-hydrazino-,ethylester(9CI)

Thiourea,(2,5-dimethyl-1H-imidazol-4-yl)- (9CI)

3H-imidazo[4,5-f]quinazoline

2,4-DICHLOROPHENYLHYDRAZINE HYDROCHLORIDE

Acenaphthenol

4-fluoro-N-methyl-2-nitroaniline

6,7-Dihydro-5H-cyclopenta[b]pyridin-7-aMine hydrochloride

4-(2H-tetrazol-5-yl)tetraaz-3-ene-2-carboximidamide

C2H6N10 (170.0777)

4-CHLORO-2-ISOPROPYL-6-METHYLPYRIMIDINE

4-METHYL-2-OXOPENTANOIC ACID, SODIUM SALT, HYDRATE

C6H11NaO4 (170.0555)

5,6-DIFLUORO-2,3-DIHYDRO-1H-INDEN-1-OL

2-(1,1-difluoroethyl)- Benzaldehyde

2-(4-nitro-1H-pyrazol-1-yl)acetamide

METHYL 2-AMINO-6-FLUOROPYRIDINE-3-CARBOXYLATE

5-Fluoro-2-methoxybenzeneboronic acid

(E)-3-(dimethylamino)-N,2-bis(formyl)acrylamide

1-(4-Chloro-pyridin-2-yl)-1-methyl-ethylamine

N-Nitrosodiethylamine boron fluoride (1:1)

C4H10N2O.BF3 (170.0838)

3-propan-2-ylsulfanyl-1,2,4-triazin-5-amine

2-Carboxy-1-cyclopentene-1-acetic acid

N-(4-Nitropyrazol-3-yl)-acetamide

Benzeneazomalononitrile

3-Chloro-1-phenyl-1-propanol

1-(4-(DIFLUOROMETHYL)PHENYL)ETHANONE

dimethyl 2-prop-2-ynylpropanedioate

4-hydroxy-7-cyanoquinoline

2-AMINOPYRIDINE-6-CARBOXYLICACID

4-Hydroxyquinoline-6-carbonitrile

[5-(1-Aminoethyl)-4H-[1,2,4]triazol-3-yl]acetic acid hydrochloride

4-(methoxymethyl)benzyl chloride

1-(4-METHYL-2-(METHYLAMINO)THIAZOL-5-YL)ETHANONE

4-chloro-2-methyl-5-(1-methylethyl)pyrimidine

6-(2-FURYL)NICOTINONITRILE

3-Formyl-1H-indole-5-carbonitrile

3-Chloro-2,5-diethyl pyrazine

2-(1H-Pyrazol-1-yl)nicotinonitrile

2-(1H-Imidazol-1-yl)nicotinonitrile

(4-FLUORO-2-(HYDROXYMETHYL)PHENYL)BORONIC ACID

2-Fluoro-3-Methyl-6-Nitroaniline

2-(TERT-BUTYL)-4-CHLOROPYRIMIDINE

5-Hydroxyquinoline-8-carbonitrile

2-CYANOBENZOYLACETONITRILE

1-(4-chlorophenyl)propan-1-ol

(±)-Ethyl 2,3,3-trifluorobutyrate

methyl methylphenylphosphinate

(1R,2S)-rel-Cyclohex-4-ene-1,2-dicarboxylic acid

2-(chloromethyl)-1-methoxy-4-methylbenzene

1H-Imidazo[4,5-f]quinoxaline(9CI)

4-HYDROXY-5-CYANOQUINOLINE

ethyl 3-ethyl-1,2,4-oxadiazole-5-carboxylate

5-Fluoroacenaphthylene

C12H7F (170.0532)

(4-ETHYL-5-OXO-TETRAHYDRO-FURAN-3-YL)-ACETALDEHYDE

2-amino-4,5-dimethylthiophene-3-carboxamide

Naphthalen-1-yl-acetaldehyde

3-FLUORO-5-METHOXYPHENYLBORONIC ACID

(2-acetyl-3-oxo-but-1-enyl)urea

Tyrphostin 8

4-Hydroxybenzylidenemalononitrile

D000970 - Antineoplastic Agents > D020032 - Tyrphostins Tyrphostin 8 is a tyrosine kinase, with an IC50 of 560 μM for EGFR kinase. Tyrphostin 8 is also a GTPase inhibitor. Tyrphostin 8 can inhibit the protein serine/threonine phosphatase calcineurin (IC50=21 μM)[1][2][3].

2,3-difluoropropiophenone

1-(2,3-difluoro-4-methylphenyl)ethanone

2-mercapto-6-propylpyrimidin-4-ol

Ethyl 1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylate

2-Amino-6-methyl-5-nitro-3H-pyrimidin-4-one

2-Methoxy-5-Nitro-4-Pyrimidinamine

Ethyl 5-ethyl-1,2,4-oxadiazole-3-carboxylate

3,4-Dihydroxyphenylglycol, (R)-

2-[(3-Pyridinylamino)methylidene]propanedinitrile

4,5-Dimethoxybenzene-1,3-diol

3,5-Dimethoxybenzene-1,2-diol

Benzene, 1-(1-chloroethyl)-4-methoxy-

3,1-Benzoxazepine-2-carbonitrile

(2-Furylmethoxy)(trimethyl)silane

C8H14O2Si (170.0763)

2-Methyl-3-(2-Aminothiazolo)propanal

5,6,7,8-Tetrahydro-imidazo[1,2-A]pyridine-6,7,8-triol

Linsidomine

3-MORPHOLINOSYDNONIMINE

15233-65-5

4-06-00-07684 (Beilstein Handbook Reference)

5-Hydroxy-4-methoxy-5-(1-methylethenyl)-2-furanone

Dihydrofumigatin

(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethanaminium

C8H12NO3+ (170.0817)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

2-(2,4,5-Trihydroxyphenyl)ethylazanium

C8H12NO3+ (170.0817)

(2S)-2-amino-N-hydroxy-3-(2H-imidazol-4-yl)propanamide

Noradrenaline(1+)

C8H12NO3+ (170.0817)

3,4-Dimethoxycatechol

hexaaquairon(III)

FeH18O6+9 (170.0453)

(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

Hexaoxidanium;iron(2+)

FeH18O6+8 (170.0453)

(2,5-dihydroxy-N-methylanilino)-oxidoammonium

hexaaquairon(I)

FeH18O6+6 (170.0453)

(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

2-Phenylphenol

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives D009676 - Noxae > D002273 - Carcinogens D000890 - Anti-Infective Agents D016573 - Agrochemicals D004202 - Disinfectants D010575 - Pesticides

imetit

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

5-ureidoimidazole-4-carboxylic acid

1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid

Diphenyl oxide

DIPHENYL ETHER

An aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla.

(R)-noradrenaline(1+)

C8H12NO3 (170.0817)

An organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3.

2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

Ethylene diacrylate

Ethylene glycol diacrylate

D013501 - Surface-Active Agents > D011092 - Polyethylene Glycols D001697 - Biomedical and Dental Materials

3,4-Methyleneadipic acid

1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid

Dihydroxyphenylglycol

(1z)-1-phenylhex-1-en-4-yn-3-one

2-(hexa-2,4-diyn-1-yl)phenol

6-methoxy-3-methylbenzene-1,2,4-triol

1-(3,4-dimethoxyfuran-2-yl)ethanone

2-acetyl-3,5-dihydroxycyclohex-2-en-1-one

2-hydroxy-1-[5-(hydroxymethyl)furan-2-yl]propan-1-one

1-(3-hydroxyphenyl)-2,4-hexadiyne

{"Ingredient_id": "HBIN001251","Ingredient_name": "1-(3-hydroxyphenyl)-2,4-hexadiyne","Alias": "NA","Ingredient_formula": "C12H10O","Ingredient_Smile": "CC#CC#CCC1=CC(=CC=C1)O","Ingredient_weight": "170.21","OB_score": "NA","CAS_id": "75911-07-8","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9684","PubChem_id": "101410744","DrugBank_id": "NA"}

1-phenyl-2,4-hexadiyne-1-ol

{"Ingredient_id": "HBIN002978","Ingredient_name": "1-phenyl-2,4-hexadiyne-1-ol","Alias": "NA","Ingredient_formula": "C12H10O","Ingredient_Smile": "CC#CC#CC(C1=CC=CC=C1)O","Ingredient_weight": "170.21 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT17184","TCMID_id": "17109","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5320528","DrugBank_id": "NA"}

4-ethoxy-6-hydroxymethyl-α-pyrone

{"Ingredient_id": "HBIN010376","Ingredient_name": "4-ethoxy-6-hydroxymethyl-\u03b1-pyrone","Alias": "NA","Ingredient_formula": "C8H10O4","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7404","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

6-methyl-2,5-dihydroxymethyl-gamma-pyranone(iii)