Exact Mass: 187.05810731199998
Exact Mass Matches: 187.05810731199998
Found 205 metabolites which its exact mass value is equals to given mass value 187.05810731199998
,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
Desethyl atrazine
Des-ethyl atrazine (DEA) can cause developmental toxicity and female reproductive toxicity according to The Environmental Protection Agency (EPA).
Deethylatrazine is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a 6-chloro-1,3,5-triazine-2,4-diamine.
Structural Features:
Triazine Ring:
The compound contains a 1,3,5-triazine ring, which is a six-membered ring with nitrogen atoms at positions 1, 3, and 5. This ring is substituted at the 2 and 4 positions.
Triazine rings are core structures in many pesticides and pharmaceutical molecules, exhibiting a wide range of biological activities.
Chlorine Substitution:
There is a chlorine atom substituted at the 6 position of the triazine ring, which can influence the compound's electronic distribution and lipophilicity.
Isopropyl Substitution:
An isopropyl group (-N(C(C)C) is substituted at the 2 position of the triazine ring, increasing the molecule's volume and lipophilicity.
Amino Group Substitution:
An amino group (-N) is substituted at the 4 position of the triazine ring, providing potential basic characteristics and hydrophilicity to the compound.
Possible Biological Functions or Drug Activities:
Herbicidal Activity:
Triazine compounds are often used as herbicides, such as Atrazine, which kill weeds by inhibiting photosystem II in the photosynthesis process of plants.
Antibacterial and Antifungal Activity:
The triazine ring structure has potential antibacterial and antifungal activities, possibly by interfering with microbial metabolic pathways.
Antiviral Activity:
Some triazine compounds exhibit antiviral activity, potentially by inhibiting specific stages of the viral replication cycle.
Anticancer Activity:
Triazine compounds are also being researched for anticancer drug development, possibly by inhibiting the growth of tumor cells or inducing apoptosis.
Enzyme Inhibition:
The compound may act as an enzyme inhibitor by binding to the active site of enzymes, thereby regulating metabolic pathways within organisms.
Receptor Antagonist or Agonist:
Due to its structural features, the compound may act as a receptor antagonist or agonist, binding to receptors in biological systems and regulating signaling pathways.
Considerations:
Toxicity: Triazine compounds may have toxicity, and their safety for the environment and organisms needs to be evaluated.
Metabolic Stability: The metabolic stability of the compound affects its effectiveness and safety as a drug.
Selectivity: The selectivity of the compound is important to ensure it acts only on target organisms or cells without affecting non-target organisms or cells.
In summary, based on its structural features, this compound may have a variety of biological functions or drug activities. However, the specific mechanisms of action and effects would need to be validated through experimental research.
Deethylatrazine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=6190-65-4 (retrieved 2025-02-10) (CAS RN: 6190-65-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7123; ORIGINAL_PRECURSOR_SCAN_NO 7121
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7114; ORIGINAL_PRECURSOR_SCAN_NO 7112
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7136; ORIGINAL_PRECURSOR_SCAN_NO 7132
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7125
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7139; ORIGINAL_PRECURSOR_SCAN_NO 7137
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7129; ORIGINAL_PRECURSOR_SCAN_NO 7127
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine is a major soil metabolite of Atrazine
Indoleacrylic acid
Indoleacrylic acid (CAS: 1204-06-4), also known as indoleacrylate, IA, and IAcrA, is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoleacrylic acid is practically insoluble (in water) and a weak acidic compound (based on its pKa). Within the cell, indoleacrylic acid is primarily located in the membrane (predicted from logP). Indoleacrylic acid is best known as a plant growth hormone (a natural auxin), whereas its biological role in animals is still unknown. A two-stage production of this compound is likely: intestinal microorganisms catabolize tryptophan to indole derivatives which are then absorbed and converted into indoleacrylic acid and its glycine conjugate, indolylacryloylglycine (IAcrGly). Indolylacryloylglycine excretion in urine is especially pronounced in some myopathies, namely in boys with Duchenne muscular dystrophy (PMID: 10707769). It has been recently found that indoleacrylic acid promotes intestinal epithelial barrier function and mitigates inflammatory responses. Stimulating indoleacrylic acid production could promote anti-inflammatory responses and have therapeutic benefits (PMID: 28704649). Urinary Indole-3-acrylate is produced by Clostridium sporogenes (PMID: 29168502). Indoleacrylic acid is also a metabolite of Peptostreptococcus (PMID: 28704649, 29168502). trans-3-Indoleacrylic acid is an endogenous metabolite.
1-(2-Hydroxyethyl-2-hydroxymethyl)-5-nitro-imidazole
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
9,9a-dihydro-naphtho[2,3-c]isoxazol-3(1H)-one|naphthisoxazol A
1-Acetylindole-3-carboxaldehyde
An N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3.
4-Methyl-[1,2]naphthochinon-2-oxim|4-methyl-[1,2]naphthoquinone-2-oxime
3-Indoleacrylic acid [M+H-H2O]+; AIF: CE10; MS2Dec
3-Indoleacrylic acid [M+H-H2O]+; AIF: CE30; MS2Dec
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
8-Methyl-2-Oxo-1,2-Dihydro-Quinoline-3-Carbaldehyde
Cyclopropanamine, 1-(4-fluorophenyl)-, hydrochloride
6-Fluoro-1,2,3,4-tetrahydro-isoquinoline hydrochloride
Hydrazinecarboxamide,N-phenyl-, hydrochloride (1:1)
1H-Imidazole-4-carboxylicacid,2-amino-4,5-dihydro-4-hydroxy-5-oxo-,ethyl
5-Fluoro-1,2,3,4-tetrahydro-isoquinoline hydrochloride
6-fluoro-2,3-dihydro-1H-inden-1-amine,hydrochloride
7-Fluoro-1,2,3,4-tetrahydro-isoquinoline hydrochloride
2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-1-ethanol
6-(CHLOROMETHYL)-N,N-DIMETHYL-1,3,5-TRIAZINE-2,4-DIAMINE
trimethyl-(1,1,2,2-tetradeuterio-2-hydroxyethyl)azanium,bromide
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
(2Z)-3-Thiomorpholinylideneacetic acid ethyl ester
(3-AMINO-4-METHYLPHENYL)BORONIC ACID HYDROCHLORIDE
Desmethylmisonidazole
C274 - Antineoplastic Agent > C798 - Radiosensitizing Agent D011838 - Radiation-Sensitizing Agents D009676 - Noxae > D009153 - Mutagens
1,2-Dihydro-7-Methyl-2-Oxo-3-Quinolinecarboxaldehyde
2-CHLORO-1-(1-ISOPROPYL-1H-1,2,4-TRIAZOL-5-YL)ETHANONE
5-FLUORO-1,2,3,4-TETRAHYDRO-QUINOLINE HYDROCHLORIDE
(S)-(-)-(3-CHLORO-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE
1-METHYL-2-OXO-1,2-DIHYDROQUINOLINE-3-CARBALDEHYDE
5,6,7,8-Tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one hydrochloride
6-Methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
3-Chloro-2-hydroxypropyltrimethylammonium chloride
(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine hydrochloride
5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(4aH)-one hydrochloride
Deethylatrazine
A chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group.