EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID0066111

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID0066111


InChI Key	KJORMGGHDPSQSX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25/h17-20H,2-16H2,1H3,(H,23,24,25)

InChI Key

KJORMGGHDPSQSX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25/h17-20H,2-16H2,1H3,(H,23,24,25)

Property Name	Value
Molecular Formula	C22H38O3S
Molecular Weight	382.25
AlogP	6.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	54.37
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H38O3S

Molecular Weight

382.25

AlogP

6.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

54.37

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	16722-32-0
NORMAN SUSDAT
PubChem	85569
ChemSpider	77173.0

Resources

Reference

CAS NUMBER

16722-32-0

NORMAN SUSDAT

PubChem

85569

ChemSpider

77173.0

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

C16-LAS

Structure

Physicochemical Descriptors

Cross References