EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QG2KLY3KYW
EPA CompTox	DTXSID50198840

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QG2KLY3KYW

EPA CompTox

DTXSID50198840


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

InChI Key

PWURRRRGLCVBMX-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/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	5081-36-7
NORMAN SUSDAT
FDA SRS	QG2KLY3KYW
PubChem	78764
ChemSpider	62477.0

Resources

Reference

CAS NUMBER

5081-36-7

NORMAN SUSDAT

FDA SRS

QG2KLY3KYW

PubChem

78764

ChemSpider

62477.0

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-METHOXY-4-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References