EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D9J4C5M11E
EPA CompTox	DTXSID6041185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D9J4C5M11E

EPA CompTox

DTXSID6041185


InChI Key	VJARIBGMDPJLCL-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c(CC#N)cc1
InChI	InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

InChI Key

VJARIBGMDPJLCL-UHFFFAOYSA-N

Smiles

Clc1cc(Cl)c(CC#N)cc1

InChI

InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

Property Name	Value
Molecular Formula	C8H5Cl2N1
Molecular Weight	184.98
AlogP	3.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H5Cl2N1

Molecular Weight

184.98

AlogP

3.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6306-60-1
NORMAN SUSDAT
FDA SRS	D9J4C5M11E
PubChem	80566
ChemSpider	72758.0

Resources

Reference

CAS NUMBER

6306-60-1

NORMAN SUSDAT

FDA SRS

D9J4C5M11E

PubChem

80566

ChemSpider

72758.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2,4-DICHLOROPHENYL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References