EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DW5VSZ3H8S
EPA CompTox	DTXSID30196203

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DW5VSZ3H8S

EPA CompTox

DTXSID30196203


InChI Key	KOUCTZDKTJGHSS-UHFFFAOYSA-N
Smiles	CCCCCOS(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

InChI Key

KOUCTZDKTJGHSS-UHFFFAOYSA-N

Smiles

CCCCCOS(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

Property Name	Value
Molecular Formula	C12H18O3S1
Molecular Weight	242.1
AlogP	2.89
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H18O3S1

Molecular Weight

242.1

AlogP

2.89

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4450-76-4
NORMAN SUSDAT
FDA SRS	DW5VSZ3H8S
PubChem	78195
ChemSpider	70571.0

Resources

Reference

CAS NUMBER

4450-76-4

NORMAN SUSDAT

FDA SRS

DW5VSZ3H8S

PubChem

78195

ChemSpider

70571.0

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

PENTYL TOLUENE-4-SULPHONATE

Structure

Physicochemical Descriptors

Cross References