EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N3499RCQ6B
EPA CompTox	DTXSID6020064

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N3499RCQ6B

EPA CompTox

DTXSID6020064


InChI Key	WHODQVWERNSQEO-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c(c1)[N+]([O-])=O
InChI	InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2

InChI Key

WHODQVWERNSQEO-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c(c1)[N+]([O-])=O

InChI

InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)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	119-34-6
NORMAN SUSDAT
FDA SRS	N3499RCQ6B
PubChem	3417419
ChemSpider	2661194.0

Resources

Reference

CAS NUMBER

119-34-6

NORMAN SUSDAT

FDA SRS

N3499RCQ6B

PubChem

3417419

ChemSpider

2661194.0

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-2-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References