EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID30860093

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID30860093


InChI Key	GHNRTXCRBJQVGN-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1ccc(cc1)C(CCCCC)CCCCCC
InChI	InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)

InChI Key

GHNRTXCRBJQVGN-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1ccc(cc1)C(CCCCC)CCCCCC

InChI

InChI=1S/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)

Property Name	Value
Molecular Formula	C18H30O3S1
Molecular Weight	326.19
AlogP	5.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	54.37
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H30O3S1

Molecular Weight

326.19

AlogP

5.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

54.37

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	23003-92-1
NORMAN SUSDAT
PubChem	16652
ChemSpider	15789.0

Resources

Reference

CAS NUMBER

23003-92-1

NORMAN SUSDAT

PubChem

16652

ChemSpider

15789.0

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

4-(DODECAN-6-YL)BENZENE-1-SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References