EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XL5HG597X2
EPA CompTox	DTXSID00203034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XL5HG597X2

EPA CompTox

DTXSID00203034


InChI Key	GAKLFAZBKQGUBO-UHFFFAOYSA-N
Smiles	Cc1c(cccc1O)[N+](=O)[O-]
InChI	InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3

InChI Key

GAKLFAZBKQGUBO-UHFFFAOYSA-N

Smiles

Cc1c(cccc1O)[N+](=O)[O-]

InChI

InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3

Property Name	Value
Molecular Formula	C7H7N1O3
Molecular Weight	153.04
AlogP	1.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7N1O3

Molecular Weight

153.04

AlogP

1.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5460-31-1
NORMAN SUSDAT
FDA SRS	XL5HG597X2
PubChem	79579
ChemSpider	71887.0

Resources

Reference

CAS NUMBER

5460-31-1

NORMAN SUSDAT

FDA SRS

XL5HG597X2

PubChem

79579

ChemSpider

71887.0

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

3-NITRO-O-CRESOL

Structure

Physicochemical Descriptors

Cross References