ContaminantDB: Chlordiazepoxide, desmethyl

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:49:19 UTC

Update Date

2016-11-09 01:23:26 UTC

Accession Number

CHEM045925

Identification

Common Name

Chlordiazepoxide, desmethyl

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂ClN₃O

Average Molecular Mass

285.730 g/mol

Monoisotopic Mass

285.067 g/mol

CAS Registry Number

7722-15-8

IUPAC Name

7-chloro-2-imino-5-phenyl-2,3-dihydro-1H-1,4lambda5-benzodiazepin-4-one

Traditional Name

7-chloro-2-imino-5-phenyl-1,3-dihydro-1,4lambda5-benzodiazepin-4-one

SMILES

ClC1=CC2=C(NC(=N)CN(=O)=C2C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)

InChI Key

LNLMGKOHYYEWMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Imidolactam
Nitrone
Azacycle
Carboxylic acid amidine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amidine
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.02 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.91	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.44	ChemAxon
pKa (Strongest Basic)	5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.63 m³·mol⁻¹	ChemAxon
Polarizability	28.67 Å³	ChemAxon
Number of Rings	3	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	splash10-000i-0090000000-02a6aad9ecd687c5a953	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-76edab8bd5dcb6a0668e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9130000000-d7d969e76faa716359c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-5a2705457bb014a0b45d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-3f61b2e0a72b241bf91e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-7090000000-b81fd208409bea68ef74	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

5360301

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

Chlordiazepoxide, desmethyl (CHEM045925)

Structure for CHEM045925: Chlordiazepoxide, desmethyl