Exact Mass: 94.0452

Exact Mass Matches: 94.0452

Found 114 metabolites which its exact mass value is equals to given mass value 94.0452, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Phenol

Hydroxybenzene

C6H6O (94.0419)


D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AE - Phenol and derivatives C - Cardiovascular system > C05 - Vasoprotectives > C05B - Antivaricose therapy > C05BB - Sclerosing agents for local injection An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations > R02AA - Antiseptics D019999 - Pharmaceutical Solutions > D012597 - Sclerosing Solutions N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local D000890 - Anti-Infective Agents D002317 - Cardiovascular Agents D004202 - Disinfectants CONFIDENCE standard compound; INTERNAL_ID 225

   

Benzene oxide

7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H6O (94.0419)


   

N-Methylpyridinium

1-Methylpyridinium mu-iodotetraiododimercurate (1-)

C6H8N+ (94.0657)


   

Dimethyl sulphone

Methane, 1,1′-sulfonylbis-

C2H6O2S (94.0088)


Dimethyl sulfone, also known as sulfonylbismethane or lignisul MSM, belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group, which has the general structure RS(=O)2R (R,R =alkyl, aryl), attached to two carbon atoms. Dimethyl sulfone (DMSO2) is an organic sulfur compound belonging to a class of chemicals known as sulfones. It derives from dietary sources, from intestinal bacterial metabolism and from human endogenous methanethiol metabolism. DMSO2 reflects its close chemical relationship to dimethyl sulfoxide (DMSO), which differs only in the oxidation state of the sulfur atom. Dimethyl sulfone is possibly neutral. Dimethyl sulfone exists in all living organisms, ranging from bacteria to humans. DMSO2 is the primary metabolite of DMSO in humans, and it shares some of the properties of DMSO. Dimethyl sulfone is sulfurous tasting compound. dimethyl sulfone is found on average in the highest concentration in milk (cow). Dimethyl sulfone has also been detected, but not quantified in asparagus and guava. This could make dimethyl sulfone a potential biomarker for the consumption of these foods. Dimethyl sulfone can be found in Afipia. It occurs naturally in some primitive plants and is present in small amounts in many foods and beverages. Dimethyl sulfone can be found in plasma and CSF of normal humans. Methylsulfonylmethane (MSM) is an organosulfur compound with the formula (CH3)2SO2. It is also known by several other names including DMSO2, methyl sulfone, and dimethyl sulfone. This colorless solid features the sulfonyl functional group and is considered relatively inert chemically. It occurs naturally in some primitive plants and is present in small amounts in many foods and beverages and it is marketed as a dietary supplement. Dimethyl sulfone is found in guava. C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3]. Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3].

   

Fampridine

4-aminopyridine

C5H6N2 (94.0531)


D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker N - Nervous system Same as: D04127

   

Phenol

Phenolated water for disinfection

C6H6O (94.0419)


Phenol, is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2]. It can be produced by Escherichia and Pseudomonas. Phenol has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). It is used as a flavouring agent in a few foods, at maximum levels below 10 ppm

   

Methylpyrazine

2-Methylpyrazine, Pharmaceutical Secondary Standard; Certified Reference Material

C5H6N2 (94.0531)


Methylpyrazine is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a methyl group. It is a flavouring agent found in coffee, peanuts and red peppers. It has a role as a flavouring agent, a plant metabolite and a Maillard reaction product. 2-Methylpyrazine is a natural product found in Coffea, Coffea arabica, and other organisms with data available. Methylpyrazine is found in alcoholic beverages. Methylpyrazine is a flavouring agent. Methylpyrazine is present in many foods, e.g. bakery products, dairy products, meats, baked or French fried potato, roasted barley, cocoa, coffee, tea, roasted filbert, roasted pecan, peanut, soy products, rum and whisky. Methylpyrazine is a flavouring agent. It is found in many foods, e.g. bakery products, dairy products, meats, baked or French fried potato, roasted barley, cocoa, coffee, tea, roasted filbert, roasted pecan, peanut, soy products, rum and whisky. 2-Methylpyrazine is a kind of?alkylpyrazine that can be identified in roasted red pepper seed oils[1]. 2-Methylpyrazine is a kind of?alkylpyrazine that can be identified in roasted red pepper seed oils[1].

   

2-Chloro-1-propanol

beta-Chloropropyl alcohol

C3H7ClO (94.0185)


(±)-2-Chloro-1-propanol is used for etherification of food starc

   

1-Methyl-1,3-cyclohexadiene

1-Methylcyclohexa-1,3-diene

C7H10 (94.0782)


1-Methyl-1,3-cyclohexadiene is a flavouring ingredien Flavouring ingredient

   

2-Methyl-1,3-cyclohexadiene

1,3-cyclohexadiene, 2-methyl-

C7H10 (94.0782)


2-Methyl-1,3-cyclohexadiene is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

   

(3E,5Z)-1,3,5-Heptatriene

(3E,5E)-hepta-1,3,5-triene

C7H10 (94.0782)


(3E,5Z)-1,3,5-Heptatriene belongs to the class of organic compounds known as alkatrienes. These are hydrocarbons that contain exactly three carbon-to-carbon double bonds.

   

1-Vinylimidazole

1-Ethenyl-1H-imidazole

C5H6N2 (94.0531)


   

1,3-Difluoroacetone

1,3-difluoropropan-2-one

C3H4F2O (94.023)


   

2-Aminopyridine

alpha-Aminopyridine, hydrochloride

C5H6N2 (94.0531)


   

Diazepine

1H-1,2-diazepine

C5H6N2 (94.0531)


   

Oxepin

Oxepenes

C6H6O (94.0419)


   

Oxybutynin AL

4-(diethylamino)-2-Butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate

C5H2O2 (94.0055)


D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents

   

1-Vinylimidazole

1-Vinylimidazole

C5H6N2 (94.0531)


   

2-AMINOPYRIDINE

2-AMINOPYRIDINE

C5H6N2 (94.0531)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes CONFIDENCE standard compound; INTERNAL_ID 2438 CONFIDENCE standard compound; INTERNAL_ID 8012

   

3-Methylpyridazine

3-Methylpyridazine

C5H6N2 (94.0531)


CONFIDENCE standard compound; INTERNAL_ID 8042

   

4-METHYLPYRIMIDINE

4-METHYLPYRIMIDINE

C5H6N2 (94.0531)


CONFIDENCE standard compound; INTERNAL_ID 8264

   

Dinitrile-Pentanedioic acid

Dinitrile-Pentanedioic acid

C5H6N2 (94.0531)


   

3-AMINOPYRIDINE

3-AMINOPYRIDINE

C5H6N2 (94.0531)


   

Dimethyl sulfone

Sulfonylbismethane

C2H6O2S (94.0088)


C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3]. Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3].

   

Propylene chlorohydrin

beta-Chloropropyl alcohol

C3H7ClO (94.0185)


   

lemon hexadiene

1-Methyl-1,3-cyclohexadiene

C7H10 (94.0782)


   

4,5-Dihydrotoluene

1,3-Cyclohexadiene, 3-methyl

C7H10 (94.0782)


   

Methylpyrazine

2-Methyl-1,4-diazine

C5H6N2 (94.0531)


A member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a methyl group. It is a flavouring agent found in coffee, peanuts and red peppers. 2-Methylpyrazine is a kind of?alkylpyrazine that can be identified in roasted red pepper seed oils[1]. 2-Methylpyrazine is a kind of?alkylpyrazine that can be identified in roasted red pepper seed oils[1].

   

1,1-DIFLUOROACETONE

1,1-DIFLUOROACETONE

C3H4F2O (94.023)


   

Sodium acrylate

Sodium acrylate

C3H3NaO2 (94.0031)


   

(trimethylsilyl)methyllithium

(trimethylsilyl)methyllithium

C4H11LiSi (94.079)


   

Cyclopentylacetylene

Cyclopentylacetylene

C7H10 (94.0782)


   

ethyl-hydroxy-oxophosphanium

ethyl-hydroxy-oxophosphanium

C2H7O2P (94.0184)


   

5-Vinyl-1H-imidazole

5-Vinyl-1H-imidazole

C5H6N2 (94.0531)


   

Glutaronitrile

Glutaronitrile

C5H6N2 (94.0531)


   

Carbamide Peroxide

Hydrogen peroxide - urea

CH6N2O3 (94.0378)


D016877 - Oxidants > D057886 - Bleaching Agents > D058205 - Tooth Bleaching Agents C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides D000890 - Anti-Infective Agents

   

3,3,3-Trifluoro-1-propyne

3,3,3-Trifluoro-1-propyne

C3HF3 (94.003)


   

4-Methylpyridazine

4-Methylpyridazine

C5H6N2 (94.0531)


   

2-chloroethylsilane

2-chloroethylsilane

C2H7ClSi (94.0006)


   

Isoxazole-3-carbonitrile

Isoxazole-3-carbonitrile

C4H2N2O (94.0167)


   

carbonic acid,hydrazine

carbonic acid,hydrazine

CH6N2O3 (94.0378)


   

Lithium tetrafluoroborate

Lithium tetrafluoroborate

BF4Li (94.0189)


   

2,2-Dicyanopropane

2,2-Dicyanopropane

C5H6N2 (94.0531)


   

Phenol-13C6

Phenol-13C6

C6H6O (94.0419)


   

UNII:ZL0FUS96WW

UNII:ZL0FUS96WW

C3H7ClO (94.0185)


   

1,4-butane-1,1,4,4-d4-diol

1,4-butane-1,1,4,4-d4-diol

C4H6D4O2 (94.0932)


   

methanamine,nitric acid

methanamine,nitric acid

CH6N2O3 (94.0378)


   

lithium,2-methylpropanoate

lithium,2-methylpropanoate

C4H7LiO2 (94.0606)


   

Ethoxychloromethane

Ethoxychloromethane

C3H7ClO (94.0185)


   

1,4-(2,2,3,3-2H4)Butanediol

1,4-(2,2,3,3-2H4)Butanediol

C4H6D4O2 (94.0932)


   

boron silicide

boron silicide

B6Si (94.0328)


   

2H-1,2,4-triazole-3-carbonitrile

2H-1,2,4-triazole-3-carbonitrile

C3H2N4 (94.0279)


   

2-methylhex-1-en-3-yne

2-methylhex-1-en-3-yne

C7H10 (94.0782)


   

Chlorodimethylsilane

Chlorodimethylsilane

C2H7ClSi (94.0006)


   

1,2-Oxazole-4-carbonitrile

1,2-Oxazole-4-carbonitrile

C4H2N2O (94.0167)


   

Acetimidamide hydrochloride

Acetimidamide hydrochloride

C2H7ClN2 (94.0298)


   

Phenol-14C6

Phenol-14C6

C6H6O (94.0419)


   

2-(2H3)Methyl(3,3,3-2H3)propanoic acid

2-(2H3)Methyl(3,3,3-2H3)propanoic acid

C4H2D6O2 (94.0901)


   

Oxazole-5-carbonitrile

Oxazole-5-carbonitrile

C4H2N2O (94.0167)


   

1-Hepten-6-yne

1-Hepten-6-yne

C7H10 (94.0782)


   

1-Chloro-2-propanol

1-Chloro-2-propanol

C3H7ClO (94.0185)


   

1,4-Difluorobutane

1,4-Difluorobutane

C4H8F2 (94.0594)


   

3-Chloro-2-fluoroprop-1-ene

3-Chloro-2-fluoroprop-1-ene

C3H4ClF (93.9986)


   

1,4-Cyclohexadiene,1-methyl-

1,4-Cyclohexadiene,1-methyl-

C7H10 (94.0782)


   

lithium pyruvate

lithium pyruvate

C3H3LiO3 (94.0242)


   

toluene-3,5-d2

toluene-3,5-d2

C7H6D2 (94.0752)


   

1-HEPTEN-4-YNE

1-HEPTEN-4-YNE

C7H10 (94.0782)


   

1-HEPTEN-3-YNE

1-HEPTEN-3-YNE

C7H10 (94.0782)


   

Bicyclo[2.2.1]hept-2-ene

Bicyclo[2.2.1]hept-2-ene

C7H10 (94.0782)


   

3,3-Difluorooxetane

3,3-Difluorooxetane

C3H4F2O (94.023)


   

5-cyanoisoxazole

5-cyanoisoxazole

C4H2N2O (94.0167)


   

2-Chloro-1-propanol

2-Chloro-1-propanol

C3H7ClO (94.0185)


   

2-Methylpyrimidine

2-Methylpyrimidine

C5H6N2 (94.0531)


   

1,1,2,2,2-pentadeuterioethyl carbamate

1,1,2,2,2-pentadeuterioethyl carbamate

C3H2D5NO2 (94.0791)


   

Dimethylphosphinic acid

Dimethylphosphinic acid

C2H7O2P (94.0184)


   

4-Cyanooxazole

4-Cyanooxazole

C4H2N2O (94.0167)


   

3-Chloro-1-propanol

3-Chloro-1-propanol

C3H7ClO (94.0185)


   

Borate tetrahydro , zinc (2:1)

Borate tetrahydro , zinc (2:1)

H8B2Zn (94.0104)


   

CHLOROPROPANOL, MIXED ISOMERS

CHLOROPROPANOL, MIXED ISOMERS

C3H7ClO (94.0185)


   

2-VINYLIMIDAZOLE

2-VINYLIMIDAZOLE

C5H6N2 (94.0531)


   

5-Methylpyrimidine

5-Methylpyrimidine

C5H6N2 (94.0531)


   

1-Chloro-2-methoxyethane

1-Chloro-2-methoxyethane

C3H7ClO (94.0185)


   

1,3-Bis(methylene)cyclopentane

1,3-Bis(methylene)cyclopentane

C7H10 (94.0782)


   

1,2-bis(phosphino)ethane

1,2-bis(phosphino)ethane

C2H8P2 (94.0101)


   

OXAZOLE-2-CARBONITRILE

OXAZOLE-2-CARBONITRILE

C4H2N2O (94.0167)


   

3-prop-2-ynoxyprop-1-yne

3-prop-2-ynoxyprop-1-yne

C6H6O (94.0419)


   

CYCLOHEPTA-1,3-DIENE

CYCLOHEPTA-1,3-DIENE

C7H10 (94.0782)


   

Trimethylsulfonium hydroxide

Trimethylsulfonium hydroxide

C3H10OS (94.0452)


   

1,2-Propanediol,3-fluoro-

1,2-Propanediol,3-fluoro-

C3H7FO2 (94.043)


   

SODIUM POLYACRYLATE

SODIUM POLYACRYLATE

C3H3NaO2 (94.0031)


   

Oxepin

Oxepin

C6H6O (94.0419)


   

1,3,5-Heptatriene

1,3,5-Heptatriene

C7H10 (94.0782)


   

Diazepine

Diazepine

C5H6N2 (94.0531)


   

Methylsilanetriol

Methylsilanetriol

CH6O3Si (94.0086)


   

(E,Z)-1,3,5-Heptatriene

(E,Z)-1,3,5-Heptatriene

C7H10 (94.0782)


   

1,3-Cyclopentadiene, 5-ethyl

1,3-Cyclopentadiene, 5-ethyl

C7H10 (94.0782)


   

Dalfampridine

4-aminopyridine

C5H6N2 (94.0531)


D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker N - Nervous system Same as: D04127

   

AI3-36550

InChI=1\C5H6N2\c1-5-4-6-2-3-7-5\h2-4H,1H

C5H6N2 (94.0531)


2-Methylpyrazine is a kind of?alkylpyrazine that can be identified in roasted red pepper seed oils[1]. 2-Methylpyrazine is a kind of?alkylpyrazine that can be identified in roasted red pepper seed oils[1].

   

Dimethyl sulfone

methylsulfonylmethane

C2H6O2S (94.0088)


C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D000893 - Anti-Inflammatory Agents Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3]. Dimethyl sulfone (Methyl Sulfonyl Methane) is a metabolic product of endogenous methanethiol metabolism and intestinal bacterial metabolism. Dimethyl sulfone inhibits choriocapillary endothelial (CCE) cell proliferation, also has many biological effects, including antiinflammatory, antioxidant, and local anesthetic effects that could be neuroprotective[1][2][3].

   

AI3-15287

InChI=1\C5H6N2\c6-5-3-1-2-4-7-5\h1-4H,(H2,6,7

C5H6N2 (94.0531)


D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

   

2-(Hydroxysulfanyl)ethanol

2-(Hydroxysulfanyl)ethanol

C2H6O2S (94.0088)


   

(E)-hex-2-en-4-ynal

(E)-hex-2-en-4-ynal

C6H6O (94.0419)


   

Hydrazonomalononitrile

Hydrazonomalononitrile

C3H2N4 (94.0279)


   

(Z)-hex-2-en-4-ynal

(Z)-hex-2-en-4-ynal

C6H6O (94.0419)


   

Phenol-d5

Phenol-d5

C6H6O (94.0419)


   

Benzene oxide

Benzene oxide

C6H6O (94.0419)


   

N-Methylpyridinium

N-Methylpyridinium

C6H8N+ (94.0657)


   

2-Methyl-1,3-cyclohexadiene

2-Methyl-1,3-cyclohexadiene

C7H10 (94.0782)


   

Aminopyridine

Aminopyridine

C5H6N2 (94.0531)


   

4-vinyl-imidazole

NA

C5H6N2 (94.0531)


{"Ingredient_id": "HBIN010934","Ingredient_name": "4-vinyl-imidazole","Alias": "NA","Ingredient_formula": "C5H6N2","Ingredient_Smile": "C=CC1=CN=CN1","Ingredient_weight": "94.11 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "32931","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "271079","DrugBank_id": "NA"}

   

2-vinylfuran

2-vinylfuran

C6H6O (94.0419)


   

bicyclo[3.2.0]hept-6-ene

bicyclo[3.2.0]hept-6-ene

C7H10 (94.0782)


   

4-methylbicyclo[3.1.0]hex-2-ene

4-methylbicyclo[3.1.0]hex-2-ene

C7H10 (94.0782)


   

6-methylidenebicyclo[3.1.0]hexane

6-methylidenebicyclo[3.1.0]hexane

C7H10 (94.0782)