EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00214645

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00214645


InChI Key	BVWSEHMDAKSWQW-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1(CC1)C#N
InChI	InChI=1S/C10H8ClN/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-6H2

InChI Key

BVWSEHMDAKSWQW-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1(CC1)C#N

InChI

InChI=1S/C10H8ClN/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C10H8Cl1N1
Molecular Weight	177.03
AlogP	2.9
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8Cl1N1

Molecular Weight

177.03

AlogP

2.9

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	64399-27-5
NORMAN SUSDAT
PubChem	98666
ChemSpider	89107.0

Resources

Reference

CAS NUMBER

64399-27-5

NORMAN SUSDAT

PubChem

98666

ChemSpider

89107.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-(P-CHLOROPHENYL)CYCLOPROPANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References