EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	60NSK897G9
EPA CompTox	DTXSID6027923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

60NSK897G9

EPA CompTox

DTXSID6027923


InChI Key	YRIUSKIDOIARQF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChI	InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3

InChI Key

YRIUSKIDOIARQF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOS(=O)(=O)c1ccccc1

InChI

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3

Property Name	Value
Molecular Formula	C18H30O3S1
Molecular Weight	326.19
AlogP	5.31
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	43.37
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H30O3S1

Molecular Weight

326.19

AlogP

5.31

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

43.37

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	27176-87-0
NORMAN SUSDAT
FDA SRS	60NSK897G9
PubChem	8485
ChemSpider	8172.0

Resources

Reference

CAS NUMBER

27176-87-0

NORMAN SUSDAT

FDA SRS

60NSK897G9

PubChem

8485

ChemSpider

8172.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DODECYL BENZENESULFONATE

Structure

Physicochemical Descriptors

Cross References