EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MC7W4GB97C
EPA CompTox	DTXSID9060528

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MC7W4GB97C

EPA CompTox

DTXSID9060528


InChI Key	KFIRODWJCYBBHY-UHFFFAOYSA-N
Smiles	OC(=O)c1cccc(c1C(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChI Key

KFIRODWJCYBBHY-UHFFFAOYSA-N

Smiles

OC(=O)c1cccc(c1C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C8H5N1O6
Molecular Weight	211.01
AlogP	0.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	117.74
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H5N1O6

Molecular Weight

211.01

AlogP

0.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

117.74

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	603-11-2
NORMAN SUSDAT
FDA SRS	MC7W4GB97C
PubChem	69043
ChemSpider	62265.0

Resources

Reference

CAS NUMBER

603-11-2

NORMAN SUSDAT

FDA SRS

MC7W4GB97C

PubChem

69043

ChemSpider

62265.0

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-NITROPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References