EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NVN7LFX3U6
EPA CompTox	DTXSID40177402

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NVN7LFX3U6

EPA CompTox

DTXSID40177402


InChI Key	INERKLNEVAZSCI-UHFFFAOYSA-N
Smiles	C(#N)CC(c(cccc1)c1)c(cccc2)c2
InChI	InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2

InChI Key

INERKLNEVAZSCI-UHFFFAOYSA-N

Smiles

C(#N)CC(c(cccc1)c1)c(cccc2)c2

InChI

InChI=1S/C15H13N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2

Property Name	Value
Molecular Formula	C15H13N1
Molecular Weight	207.1
AlogP	3.73
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.79
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H13N1

Molecular Weight

207.1

AlogP

3.73

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.79

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2286-54-6
NORMAN SUSDAT
FDA SRS	NVN7LFX3U6
PubChem	75295
ChemSpider	67837.0

Resources

Reference

CAS NUMBER

2286-54-6

NORMAN SUSDAT

FDA SRS

NVN7LFX3U6

PubChem

75295

ChemSpider

67837.0

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

BENZENEPROPANENITRILE, .BETA.-PHENYL-

Structure

Physicochemical Descriptors

Cross References