ContaminantDB: Orbencarb

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:38 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008201

Identification

Common Name

Orbencarb

Class

Small Molecule

Description

A monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Diethylthiocarbamic acid S-(O-chlorobenzyl) ester	ChEBI
S-(2-Chlorobenzyl)-N,N-diethylthiolcarbamate	ChEBI
Diethylthiocarbamate S-(O-chlorobenzyl) ester	Generator
S-(2-Chlorobenzyl)-N,N-diethylthiolcarbamic acid	Generator
S-[(2-Chlorophenyl)methyl] N,N-diethylcarbamothioic acid	Generator

Chemical Formula

C₁₂H₁₆ClNOS

Average Molecular Mass

257.780 g/mol

Monoisotopic Mass

257.064 g/mol

CAS Registry Number

34622-58-7

IUPAC Name

N,N-diethyl{[(2-chlorophenyl)methyl]sulfanyl}formamide

Traditional Name

lanray

SMILES

CCN(CC)C(=O)SCC1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3

InChI Key

LLLFASISUZUJEQ-UHFFFAOYSA-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

Chlorobenzene
Aryl chloride
Aryl halide
Carbonic acid derivative
Thiocarbamic acid derivative
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:7778 )
monothiocarbamic ester (CHEBI:7778 )

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	0.017 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.73	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.14 m³·mol⁻¹	ChemAxon
Polarizability	27.34 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	splash10-0a4i-0790000000-823154b42fc28e6c043b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-2920000000-c432ff90436c1d02bfc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-89ce8b88673982d8b79e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4390000000-3d34db030154f831a6aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-6910000000-a842a22bcee4f9e1b409	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9100000000-2f3efb3a5e82b805fbd7	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

7778

PubChem Compound ID

36867

Kegg Compound ID

C11087

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Orbencarb (CHEM008201)

Structure for CHEM008201: Orbencarb