EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A9NZE47P3M
EPA CompTox	DTXSID20180636

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A9NZE47P3M

EPA CompTox

DTXSID20180636


InChI Key	KPJXEWJRJKEOCD-UHFFFAOYSA-N
Smiles	COc1c(ccc(c1)[N+](=O)[O-])C(=O)O
InChI	InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)

InChI Key

KPJXEWJRJKEOCD-UHFFFAOYSA-N

Smiles

COc1c(ccc(c1)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H7N1O5
Molecular Weight	197.03
AlogP	1.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	89.67
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H7N1O5

Molecular Weight

197.03

AlogP

1.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

89.67

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2597-56-0
NORMAN SUSDAT
FDA SRS	A9NZE47P3M
PubChem	75776
ChemSpider	68287.0

Resources

Reference

CAS NUMBER

2597-56-0

NORMAN SUSDAT

FDA SRS

A9NZE47P3M

PubChem

75776

ChemSpider

68287.0

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-NITRO-O-ANISIC ACID

Structure

Physicochemical Descriptors

Cross References