EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2H85W5CLE8
EPA CompTox	DTXSID00969885

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2H85W5CLE8

EPA CompTox

DTXSID00969885


InChI Key	DTCLMCCJGBPJJJ-UHFFFAOYSA-N
Smiles	O=S(=O)(OCC(Cl)C)C1=CC=C(C=C1)C
InChI	InChI=1/C10H13ClO3S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9H,7H2,1-2H3

InChI Key

DTCLMCCJGBPJJJ-UHFFFAOYSA-N

Smiles

O=S(=O)(OCC(Cl)C)C1=CC=C(C=C1)C

InChI

InChI=1/C10H13ClO3S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9H,7H2,1-2H3

Property Name	Value
Molecular Formula	C10H13ClO3S
Molecular Weight	248.03
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H13ClO3S

Molecular Weight

248.03

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	54619-29-3
NORMAN SUSDAT
FDA SRS	2H85W5CLE8
PubChem	108254

Resources

Reference

CAS NUMBER

54619-29-3

NORMAN SUSDAT

FDA SRS

2H85W5CLE8

PubChem

108254

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-CHLOROPROPYL TOLUENE-4-SULPHONATE

Structure

Physicochemical Descriptors

Cross References