EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00214600

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00214600


InChI Key	KPHSPHQXTGVZDP-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(C)(C)SCCO
InChI	InChI=1S/C14H30OS/c1-4-5-6-7-8-9-10-11-14(2,3)16-13-12-15/h15H,4-13H2,1-3H3

InChI Key

KPHSPHQXTGVZDP-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(C)(C)SCCO

InChI

InChI=1S/C14H30OS/c1-4-5-6-7-8-9-10-11-14(2,3)16-13-12-15/h15H,4-13H2,1-3H3

Property Name	Value
Molecular Formula	C14H30O1S1
Molecular Weight	246.2
AlogP	4.63
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	20.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H30O1S1

Molecular Weight

246.2

AlogP

4.63

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

20.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	64391-41-9
NORMAN SUSDAT
PubChem	6454874
ChemSpider	4957168.0

Resources

Reference

CAS NUMBER

64391-41-9

NORMAN SUSDAT

PubChem

6454874

ChemSpider

4957168.0

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

2-(TERT-DODECYLTHIO)ETHANOL

Structure

Physicochemical Descriptors

Cross References