EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UR8EFC2HP6
EPA CompTox	DTXSID5059169

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UR8EFC2HP6

EPA CompTox

DTXSID5059169


InChI Key	NEECEUZBAHTVIN-UHFFFAOYSA-N
Smiles	Nc1c(Cl)cc(cc1)S(=O)(=O)O
InChI	InChI=1S/C6H6ClNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11)

InChI Key

NEECEUZBAHTVIN-UHFFFAOYSA-N

Smiles

Nc1c(Cl)cc(cc1)S(=O)(=O)O

InChI

InChI=1S/C6H6ClNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/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	98-35-1
NORMAN SUSDAT
FDA SRS	UR8EFC2HP6
PubChem	66816
ChemSpider	60180.0

Resources

Reference

CAS NUMBER

98-35-1

NORMAN SUSDAT

FDA SRS

UR8EFC2HP6

PubChem

66816

ChemSpider

60180.0

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, 4-AMINO-3-CHLORO-

Structure

Physicochemical Descriptors

Cross References