EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4RW5YD52LZ
EPA CompTox	DTXSID7063269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4RW5YD52LZ

EPA CompTox

DTXSID7063269


InChI Key	LMRKXSDOAFUINK-UHFFFAOYSA-N
Smiles	OC(=O)c1cccc(c1)S(=O)(=O)Cl
InChI	InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

InChI Key

LMRKXSDOAFUINK-UHFFFAOYSA-N

Smiles

OC(=O)c1cccc(c1)S(=O)(=O)Cl

InChI

InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Property Name	Value
Molecular Formula	C7H5Cl1O4S1
Molecular Weight	219.96
AlogP	1.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H5Cl1O4S1

Molecular Weight

219.96

AlogP

1.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4025-64-3
NORMAN SUSDAT
FDA SRS	4RW5YD52LZ
PubChem	77641
ChemSpider	9413.0

Resources

Reference

CAS NUMBER

4025-64-3

NORMAN SUSDAT

FDA SRS

4RW5YD52LZ

PubChem

77641

ChemSpider

9413.0

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, 3-(CHLOROSULFONYL)-

Structure

Physicochemical Descriptors

Cross References