EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80887457

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80887457


InChI Key	MJQFJAHXUKARCW-UHFFFAOYSA-N
Smiles	CC(CCC#N)CCc1ccccc1
InChI	InChI=1S/C13H17N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3

InChI Key

MJQFJAHXUKARCW-UHFFFAOYSA-N

Smiles

CC(CCC#N)CCc1ccccc1

InChI

InChI=1S/C13H17N/c1-12(6-5-11-14)9-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3

Property Name	Value
Molecular Formula	C13H17N1
Molecular Weight	187.14
AlogP	3.56
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H17N1

Molecular Weight

187.14

AlogP

3.56

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

23.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68555-31-7
NORMAN SUSDAT
PubChem	109465
ChemSpider	98416.0

Resources

Reference

CAS NUMBER

68555-31-7

NORMAN SUSDAT

PubChem

109465

ChemSpider

98416.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENEHEXANENITRILE, .GAMMA.-METHYL-

Structure

Physicochemical Descriptors

Cross References