EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6W5Q8ZPN5
EPA CompTox	DTXSID2058968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6W5Q8ZPN5

EPA CompTox

DTXSID2058968


InChI Key	VPXCXBHLKDPWQV-UHFFFAOYSA-N
Smiles	Nc1cc(c(Cl)cc1)S(=O)(=O)O
InChI	InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)

InChI Key

VPXCXBHLKDPWQV-UHFFFAOYSA-N

Smiles

Nc1cc(c(Cl)cc1)S(=O)(=O)O

InChI

InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)

Property Name	Value
Molecular Formula	C6H6Cl1N1O3S1
Molecular Weight	206.98
AlogP	1.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	80.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H6Cl1N1O3S1

Molecular Weight

206.98

AlogP

1.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

80.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	88-43-7
NORMAN SUSDAT
FDA SRS	P6W5Q8ZPN5
PubChem	6933
ChemSpider	6667.0

Resources

Reference

CAS NUMBER

88-43-7

NORMAN SUSDAT

FDA SRS

P6W5Q8ZPN5

PubChem

6933

ChemSpider

6667.0

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

BENZENESULFONIC ACID, 5-AMINO-2-CHLORO-

Structure

Physicochemical Descriptors

Cross References