EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R5WY41Q95Z
EPA CompTox	DTXSID50209864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R5WY41Q95Z

EPA CompTox

DTXSID50209864


InChI Key	IQXUIDYRTHQTET-UHFFFAOYSA-N
Smiles	Nc1ccc(O)cc1[N+]([O-])=O
InChI	InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2

InChI Key

IQXUIDYRTHQTET-UHFFFAOYSA-N

Smiles

Nc1ccc(O)cc1[N+]([O-])=O

InChI

InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2

Property Name	Value
Molecular Formula	C6H6N2O3
Molecular Weight	154.04
AlogP	0.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	89.39
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H6N2O3

Molecular Weight

154.04

AlogP

0.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

89.39

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	610-81-1
NORMAN SUSDAT
FDA SRS	R5WY41Q95Z
PubChem	3758882
ChemSpider	2988001.0

Resources

Reference

CAS NUMBER

610-81-1

NORMAN SUSDAT

FDA SRS

R5WY41Q95Z

PubChem

3758882

ChemSpider

2988001.0

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-AMINO-3-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References