EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VX3T76J4TH
EPA CompTox	DTXSID20176231

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VX3T76J4TH

EPA CompTox

DTXSID20176231


InChI Key	NCTOGJVAFQWQOR-UHFFFAOYSA-N
Smiles	CC(C)(Nc1ccccc1)C#N
InChI	InChI=1S/C10H12N2/c1-10(2,8-11)12-9-6-4-3-5-7-9/h3-7,12H,1-2H3

InChI Key

NCTOGJVAFQWQOR-UHFFFAOYSA-N

Smiles

CC(C)(Nc1ccccc1)C#N

InChI

InChI=1S/C10H12N2/c1-10(2,8-11)12-9-6-4-3-5-7-9/h3-7,12H,1-2H3

Property Name	Value
Molecular Formula	C10H12N2
Molecular Weight	160.1
AlogP	2.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12N2

Molecular Weight

160.1

AlogP

2.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2182-38-9
NORMAN SUSDAT
FDA SRS	VX3T76J4TH
PubChem	75128
ChemSpider	67678.0

Resources

Reference

CAS NUMBER

2182-38-9

NORMAN SUSDAT

FDA SRS

VX3T76J4TH

PubChem

75128

ChemSpider

67678.0

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...

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

Last update: Monday, 3 November 2025

2-ANILINO-2-METHYLPROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References