EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VDP9EXS9EW
EPA CompTox	DTXSID60170778

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VDP9EXS9EW

EPA CompTox

DTXSID60170778


InChI Key	RKRXTVLCZDPERO-UHFFFAOYSA-N
Smiles	Cc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
InChI	InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)

InChI Key

RKRXTVLCZDPERO-UHFFFAOYSA-N

Smiles

Cc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]

InChI

InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H7N3O2
Molecular Weight	177.05
AlogP	1.78
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	71.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7N3O2

Molecular Weight

177.05

AlogP

1.78

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

71.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1792-40-1
NORMAN SUSDAT
FDA SRS	VDP9EXS9EW
PubChem	74524
ChemSpider	67105.0

Resources

Reference

CAS NUMBER

1792-40-1

NORMAN SUSDAT

FDA SRS

VDP9EXS9EW

PubChem

74524

ChemSpider

67105.0

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

BENZIMIDAZOLE, 2-METHYL-5-NITRO-

Structure

Physicochemical Descriptors

Cross References