EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60214646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60214646


InChI Key	OSHOYPXOCQTDGJ-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1(CCCCC1)C#N
InChI	InChI=1S/C13H14ClN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2

InChI Key

OSHOYPXOCQTDGJ-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1(CCCCC1)C#N

InChI

InChI=1S/C13H14ClN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2

Property Name	Value
Molecular Formula	C13H14Cl1N1
Molecular Weight	219.08
AlogP	4.07
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H14Cl1N1

Molecular Weight

219.08

AlogP

4.07

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	64399-28-6
NORMAN SUSDAT
PubChem	116613
ChemSpider	101910.0

Resources

Reference

CAS NUMBER

64399-28-6

NORMAN SUSDAT

PubChem

116613

ChemSpider

101910.0

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-(4-CHLOROPHENYL)CYCLOHEXANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References