EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P3W7U10SP7
EPA CompTox	DTXSID10211645

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P3W7U10SP7

EPA CompTox

DTXSID10211645


InChI Key	GRPFZJNUYXIVSL-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)CC#N)CC#N
InChI	InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2

InChI Key

GRPFZJNUYXIVSL-UHFFFAOYSA-N

Smiles

C1=CC(=CC(=C1)CC#N)CC#N

InChI

InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2

Property Name	Value
Molecular Formula	C10H8N2
Molecular Weight	156.07
AlogP	1.82
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	47.58
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8N2

Molecular Weight

156.07

AlogP

1.82

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

47.58

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	626-22-2
NORMAN SUSDAT
FDA SRS	P3W7U10SP7
PubChem	69375
ChemSpider	62583.0

Resources

Reference

CAS NUMBER

626-22-2

NORMAN SUSDAT

FDA SRS

P3W7U10SP7

PubChem

69375

ChemSpider

62583.0

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

ACETONITRILE, M-PHENYLENEDI-

Structure

Physicochemical Descriptors

Cross References