EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PCQ4PKY4SY
EPA CompTox	DTXSID60186394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PCQ4PKY4SY

EPA CompTox

DTXSID60186394


InChI Key	INBLGVOPOSGVTA-UHFFFAOYSA-N
Smiles	[O-]c1c(cc(cc1)C#N)[N+](=O)[O-]
InChI	InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H

InChI Key

INBLGVOPOSGVTA-UHFFFAOYSA-N

Smiles

[O-]c1c(cc(cc1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H

Property Name	Value
Molecular Formula	C7H4N2O3
Molecular Weight	164.02
AlogP	1.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	87.16
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H4N2O3

Molecular Weight

164.02

AlogP

1.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

87.16

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3272-08-0
NORMAN SUSDAT
FDA SRS	PCQ4PKY4SY
PubChem	76758
ChemSpider	69214.0

Resources

Reference

CAS NUMBER

3272-08-0

NORMAN SUSDAT

FDA SRS

PCQ4PKY4SY

PubChem

76758

ChemSpider

69214.0

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

4-HYDROXY-3-NITROBENZONITRILE

Structure

Physicochemical Descriptors

Cross References