EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	600J834MPF
EPA CompTox	DTXSID00888264

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

600J834MPF

EPA CompTox

DTXSID00888264


InChI Key	KMWFJTAZFAREIH-UHFFFAOYSA-N
Smiles	CCCC(C)(CO)S
InChI	InChI=1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3

InChI Key

KMWFJTAZFAREIH-UHFFFAOYSA-N

Smiles

CCCC(C)(CO)S

InChI

InChI=1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C6H14O1S1
Molecular Weight	134.08
AlogP	1.47
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H14O1S1

Molecular Weight

134.08

AlogP

1.47

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	258823-39-1
NORMAN SUSDAT
FDA SRS	600J834MPF

Resources

Reference

CAS NUMBER

258823-39-1

NORMAN SUSDAT

FDA SRS

600J834MPF

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-MERCAPTO-2-METHYLPENTAN-1-OL

Structure

Physicochemical Descriptors

Cross References