EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4QZ3QZX6G4
EPA CompTox	DTXSID30215827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4QZ3QZX6G4

EPA CompTox

DTXSID30215827


InChI Key	JAPYIBBSTJFDAK-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)Cl
InChI	InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3

InChI Key

JAPYIBBSTJFDAK-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)Cl

InChI

InChI=1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3

Property Name	Value
Molecular Formula	C15H23Cl1O2S1
Molecular Weight	302.11
AlogP	4.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H23Cl1O2S1

Molecular Weight

302.11

AlogP

4.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6553-96-4
NORMAN SUSDAT
FDA SRS	4QZ3QZX6G4
PubChem	81042
ChemSpider	73115.0

Resources

Reference

CAS NUMBER

6553-96-4

NORMAN SUSDAT

FDA SRS

4QZ3QZX6G4

PubChem

81042

ChemSpider

73115.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,4,6-TRIISOPROPYLBENZENESULFONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References