EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40214644

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40214644


InChI Key	TXVNBTOIDITCBF-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1(CCCC1)C#N
InChI	InChI=1S/C12H12ClN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2

InChI Key

TXVNBTOIDITCBF-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1(CCCC1)C#N

InChI

InChI=1S/C12H12ClN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2

Property Name	Value
Molecular Formula	C12H12Cl1N1
Molecular Weight	205.07
AlogP	3.68
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12Cl1N1

Molecular Weight

205.07

AlogP

3.68

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	64399-26-4
NORMAN SUSDAT
PubChem	97384
ChemSpider	87900.0

Resources

Reference

CAS NUMBER

64399-26-4

NORMAN SUSDAT

PubChem

97384

ChemSpider

87900.0

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)CYCLOPENTANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References