EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70235201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70235201


InChI Key	LCSGKIOMINQRED-UHFFFAOYSA-N
Smiles	Cc1c(O)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]
InChI	InChI=1S/C7H7NO6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,12,13,14)

InChI Key

LCSGKIOMINQRED-UHFFFAOYSA-N

Smiles

Cc1c(O)c(cc(c1)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H7NO6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,12,13,14)

Property Name	Value
Molecular Formula	C7H7N1O6S1
Molecular Weight	233.0
AlogP	0.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	117.74
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H7N1O6S1

Molecular Weight

233.0

AlogP

0.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

117.74

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	85895-88-1
NORMAN SUSDAT
PubChem	3021009
ChemSpider	2287756.0

Resources

Reference

CAS NUMBER

85895-88-1

NORMAN SUSDAT

PubChem

3021009

ChemSpider

2287756.0

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-HYDROXY-3-METHYL-5-NITROBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References