EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID70227747

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID70227747


InChI Key	VUYWJXDCUBLTLO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H,22,23,24)

InChI Key

VUYWJXDCUBLTLO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C21H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H,22,23,24)

Property Name	Value
Molecular Formula	C21H36O3S
Molecular Weight	368.24
AlogP	6.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	54.37
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H36O3S

Molecular Weight

368.24

AlogP

6.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

54.37

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	76964-45-9
NORMAN SUSDAT
PubChem	156981
ChemSpider	138177.0

Resources

Reference

CAS NUMBER

76964-45-9

NORMAN SUSDAT

PubChem

156981

ChemSpider

138177.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENESULFONIC ACID, 4-PENTADECYL-

Structure

Physicochemical Descriptors

Cross References