ContaminantDB: Chlordimeform

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:38 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM007975

Identification

Common Name

Chlordimeform

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 3
My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Chlorphenamidine	ChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylformamidine	ChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide	ChEBI
N'-(4-chloro-O-tolyl)-N,N-dimethylformamidine	ChEBI
N(2)-(4-Chloro-O-tolyl)-N(1),N(1)-dimethylformamidine	ChEBI

Chemical Formula

C₁₀H₁₃ClN₂

Average Molecular Mass

196.680 g/mol

Monoisotopic Mass

196.077 g/mol

CAS Registry Number

6164-98-3

IUPAC Name

(E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide

Traditional Name

chlordimeform

SMILES

[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C

InChI Identifier

InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+

InChI Key

STUSTWKEFDQFFZ-KPKJPENVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Toluene
Chlorobenzene
Aryl chloride
Aryl halide
Amidine
Formamidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid amidine
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carboxamidine (CHEBI:34629 )
monochlorobenzenes (CHEBI:34629 )
formamidine insecticide (CHEBI:34629 )
formamidine acaricide (CHEBI:34629 )

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	3.44	ALOGPS
logP	2.7	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.76 m³·mol⁻¹	ChemAxon
Polarizability	21.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-e287928f557027a7d059	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-879db6b5ee8f9ceb1da7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dm-6900000000-3285e7367c7124ae8084	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-c802a0de069bbc330268	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-e960013c1f9f611e9fb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lfs-3900000000-7823566ec474a1848f62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-dee55baa6e6c8ccdb6bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-7a892adcff060180bd67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9600000000-6e1bb313f86cfbc6ceb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b2ea98a9af3613da3c75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9800000000-9db12535cb9e80076a81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-c2fa753da65a4bac80a1	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

HMDB0303735

FooDB ID

FDB020185

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

21141

ChEBI ID

34629

PubChem Compound ID

Not Available

Kegg Compound ID

C14746

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlordimeform (CHEM007975)

Structure for CHEM007975: Chlordimeform