EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CB8ABK6AR7
EPA CompTox	DTXSID20152919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CB8ABK6AR7

EPA CompTox

DTXSID20152919


InChI Key	JFUXEEYLCATFIB-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C1(CCCCC1)C#N
InChI	InChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

InChI Key

JFUXEEYLCATFIB-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C1(CCCCC1)C#N

InChI

InChI=1S/C14H17N/c1-12-5-7-13(8-6-12)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3

Property Name	Value
Molecular Formula	C14H17N1
Molecular Weight	199.14
AlogP	3.72
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

C14H17N1

Molecular Weight

199.14

AlogP

3.72

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.79

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1206-13-9
NORMAN SUSDAT
FDA SRS	CB8ABK6AR7
PubChem	71007
ChemSpider	64167.0

Resources

Reference

CAS NUMBER

1206-13-9

NORMAN SUSDAT

FDA SRS

CB8ABK6AR7

PubChem

71007

ChemSpider

64167.0

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-METHYLPHENYL)CYCLOHEXANECARBONITRILE

Structure

Physicochemical Descriptors

Cross References