EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5XEV79VYJ3
EPA CompTox	DTXSID40191789

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5XEV79VYJ3

EPA CompTox

DTXSID40191789


InChI Key	ZHJPRHIYTNVTLI-UHFFFAOYSA-N
Smiles	COc1cccc(c1C#N)[N+](=O)[O-]
InChI	InChI=1S/C8H6N2O3/c1-13-8-4-2-3-7(10(11)12)6(8)5-9/h2-4H,1H3

InChI Key

ZHJPRHIYTNVTLI-UHFFFAOYSA-N

Smiles

COc1cccc(c1C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O3/c1-13-8-4-2-3-7(10(11)12)6(8)5-9/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6N2O3
Molecular Weight	178.04
AlogP	1.48
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	76.16
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6N2O3

Molecular Weight

178.04

AlogP

1.48

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

76.16

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	38469-85-1
NORMAN SUSDAT
FDA SRS	5XEV79VYJ3
PubChem	38048
ChemSpider	34881.0

Resources

Reference

CAS NUMBER

38469-85-1

NORMAN SUSDAT

FDA SRS

5XEV79VYJ3

PubChem

38048

ChemSpider

34881.0

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

BENZONITRILE, 2-METHOXY-6-NITRO-

Structure

Physicochemical Descriptors

Cross References