EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0AN9A7OY6F
EPA CompTox	DTXSID5063445

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0AN9A7OY6F

EPA CompTox

DTXSID5063445


InChI Key	BWOVACANEIVHST-UHFFFAOYSA-N
Smiles	N#CCc1nc2c([nH]1)cccc2
InChI	InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)

InChI Key

BWOVACANEIVHST-UHFFFAOYSA-N

Smiles

N#CCc1nc2c([nH]1)cccc2

InChI

InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H7N3
Molecular Weight	157.06
AlogP	1.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	52.47
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H7N3

Molecular Weight

157.06

AlogP

1.63

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

52.47

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4414-88-4
NORMAN SUSDAT
FDA SRS	0AN9A7OY6F
PubChem	20455
ChemSpider	19265.0

Resources

Reference

CAS NUMBER

4414-88-4

NORMAN SUSDAT

FDA SRS

0AN9A7OY6F

PubChem

20455

ChemSpider

19265.0

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

1H-BENZIMIDAZOLE-2-ACETONITRILE

Structure

Physicochemical Descriptors

Cross References