EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4B422HUD6H
EPA CompTox	DTXSID90879085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4B422HUD6H

EPA CompTox

DTXSID90879085


InChI Key	BQEXDUKMTVYBRK-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(O)=CC=C1C
InChI	InChI=1/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3

InChI Key

BQEXDUKMTVYBRK-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(O)=CC=C1C

InChI

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

Property Name	Value
Molecular Formula	C7H8NO3
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

C7H8NO3

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	2042-14-0
NORMAN SUSDAT
FDA SRS	4B422HUD6H
PubChem	16271

Resources

Reference

CAS NUMBER

2042-14-0

NORMAN SUSDAT

FDA SRS

4B422HUD6H

PubChem

16271

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-P-CRESOL

Structure

Physicochemical Descriptors

Cross References