EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30942585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30942585


InChI Key	MFWFLYVQFMEYJO-UHFFFAOYSA-N
Smiles	O=S(CCO)CCCCCCCCCCCC
InChI	InChI=1/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16)14-12-15/h15H,2-14H2,1H3

InChI Key

MFWFLYVQFMEYJO-UHFFFAOYSA-N

Smiles

O=S(CCO)CCCCCCCCCCCC

InChI

InChI=1/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17(16)14-12-15/h15H,2-14H2,1H3

Property Name	Value
Molecular Formula	C14H30O2S
Molecular Weight	262.2
AlogP	3.65
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H30O2S

Molecular Weight

262.2

AlogP

3.65

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	20413-40-5
NORMAN SUSDAT
PubChem	88528

Resources

Reference

CAS NUMBER

20413-40-5

NORMAN SUSDAT

PubChem

88528

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

2-(DODECYLSULPHINYL)ETHANOL

Structure

Physicochemical Descriptors

Cross References