EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PE7ZN32FVB
EPA CompTox	DTXSID60183888

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PE7ZN32FVB

EPA CompTox

DTXSID60183888


InChI Key	LMDPYYUISNUGGT-UHFFFAOYSA-N
Smiles	Nc1c(CC#N)cccc1
InChI	InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2

InChI Key

LMDPYYUISNUGGT-UHFFFAOYSA-N

Smiles

Nc1c(CC#N)cccc1

InChI

InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2

Property Name	Value
Molecular Formula	C8H8N2
Molecular Weight	132.07
AlogP	1.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.81
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8N2

Molecular Weight

132.07

AlogP

1.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.81

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2973-50-4
NORMAN SUSDAT
FDA SRS	PE7ZN32FVB
PubChem	76307
ChemSpider	68784.0

Resources

Reference

CAS NUMBER

2973-50-4

NORMAN SUSDAT

FDA SRS

PE7ZN32FVB

PubChem

76307

ChemSpider

68784.0

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

(2-AMINOPHENYL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References