EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50215708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50215708


InChI Key	GVAYBGQTAADLJS-UHFFFAOYSA-N
Smiles	N#CCC=1C(F)=CC=CC1F
InChI	InChI=1/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2

InChI Key

GVAYBGQTAADLJS-UHFFFAOYSA-N

Smiles

N#CCC=1C(F)=CC=CC1F

InChI

InChI=1/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2

Property Name	Value
Molecular Formula	C8H5F2N
Molecular Weight	153.04
AlogP	2.03
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

C8H5F2N

Molecular Weight

153.04

AlogP

2.03

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	654-01-3
NORMAN SUSDAT
PubChem	69559

Resources

Reference

CAS NUMBER

654-01-3

NORMAN SUSDAT

PubChem

69559


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).

(2,6-DIFLUOROPHENYL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References