ContaminantDB: Vinclozolin BF 352-23; Metab. E; 116680

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:08:32 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042737

Identification

Common Name

Vinclozolin BF 352-23; Metab. E; 116680

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
3-[(3,5-Dichlorophenyl)-C-hydroxycarbonimidoyl]-3-hydroxy-2,3-dimethylpropanoate	Generator

Chemical Formula

C₁₂H₁₃Cl₂NO₄

Average Molecular Mass

306.140 g/mol

Monoisotopic Mass

305.022 g/mol

CAS Registry Number

83792-61-4

IUPAC Name

3-[(3,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-3-hydroxy-2,3-dimethylpropanoic acid

Traditional Name

3-[(3,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-3-hydroxy-2,3-dimethylpropanoic acid

SMILES

CC(C(O)=O)C(C)(O)C(O)=NC1=CC(Cl)=CC(Cl)=C1

InChI Identifier

InChI=1S/C12H13Cl2NO4/c1-6(10(16)17)12(2,19)11(18)15-9-4-7(13)3-8(14)5-9/h3-6,19H,1-2H3,(H,15,18)(H,16,17)

InChI Key

VUXOPUXVQIDCPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
Tertiary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organohalogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.13 g/L	ALOGPS
logP	2.38	ALOGPS
logP	3.01	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.8 m³·mol⁻¹	ChemAxon
Polarizability	28.66 Å³	ChemAxon
Number of Rings	1	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	splash10-0a4r-1198000000-6cd60feca18d8b4bf3a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9180000000-d80b094f26e95934d6ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9100000000-e086a2ca2f31fbfcdceb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0296000000-495f31317a3d8a5410ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-020r-6391000000-d84c517fd9a1247fa622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9600000000-93a2f2c14843ad9f7743	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

Vinclozolin BF 352-23; Metab. E; 116680 (CHEM042737)

Structure for CHEM042737: Vinclozolin BF 352-23; Metab. E; 116680