ContaminantDB: metabolite BH 479-9 of Metazachlor

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:53:30 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043420

Identification

Common Name

metabolite BH 479-9 of Metazachlor

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2,6-dimethylphenyl)[(1H-pyrazol-1-yl)methyl]carbamoyl]methanesulfinyl}acetate	Generator
2-{[(2,6-dimethylphenyl)[(1H-pyrazol-1-yl)methyl]carbamoyl]methanesulphinyl}acetate	Generator
2-{[(2,6-dimethylphenyl)[(1H-pyrazol-1-yl)methyl]carbamoyl]methanesulphinyl}acetic acid	Generator

Chemical Formula

C₁₆H₁₉N₃O₄S

Average Molecular Mass

349.410 g/mol

Monoisotopic Mass

349.110 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-{[(2,6-dimethylphenyl)[(1H-pyrazol-1-yl)methyl]carbamoyl]methanesulfinyl}acetic acid

Traditional Name

{[(2,6-dimethylphenyl)(pyrazol-1-ylmethyl)carbamoyl]methanesulfinyl}acetic acid

SMILES

CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O

InChI Identifier

InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)

InChI Key

DYCHUHSHQIYFAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
M-xylene
Xylene
Azole
Pyrazole
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Sulfoxide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.68 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.95	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	2.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.01 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0069000000-6cd5a737030ddcc02fe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uec-7894000000-b1409d4951a0810a2847	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-6970000000-cb31d57fce9d764d1d89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-3029000000-fe71cc5a910d27461a14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0v4i-9435000000-c99a2c0f88a83cab13e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-9220000000-065992ab19a96da6368a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

metabolite BH 479-9 of Metazachlor (CHEM043420)

Structure for CHEM043420: metabolite BH 479-9 of Metazachlor