EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q3HMU86N2T
EPA CompTox	DTXSID2059144

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q3HMU86N2T

EPA CompTox

DTXSID2059144


InChI Key	LWDSANAOYPHQAW-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1
InChI	InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)

InChI Key

LWDSANAOYPHQAW-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1

InChI

InChI=1S/C7H6ClNO4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,(H,10,11)(H2,9,12,13)

Property Name	Value
Molecular Formula	C7H6Cl1N1O4S1
Molecular Weight	234.97
AlogP	0.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	97.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6Cl1N1O4S1

Molecular Weight

234.97

AlogP

0.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

97.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	97-04-1
NORMAN SUSDAT
FDA SRS	Q3HMU86N2T
PubChem	66794
ChemSpider	60159.0

Resources

Reference

CAS NUMBER

97-04-1

NORMAN SUSDAT

FDA SRS

Q3HMU86N2T

PubChem

66794

ChemSpider

60159.0

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

BENZOIC ACID, 5-(AMINOSULFONYL)-2-CHLORO-

Structure

Physicochemical Descriptors

Cross References