EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2N346IQC0M
EPA CompTox	DTXSID50869866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2N346IQC0M

EPA CompTox

DTXSID50869866


InChI Key	JUCARGIKESIVLB-UHFFFAOYSA-N
Smiles	CCCC(S)CCOC(C)=O
InChI	InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3

InChI Key

JUCARGIKESIVLB-UHFFFAOYSA-N

Smiles

CCCC(S)CCOC(C)=O

InChI

InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H16O2S1
Molecular Weight	176.09
AlogP	2.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H16O2S1

Molecular Weight

176.09

AlogP

2.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	136954-20-6
NORMAN SUSDAT
FDA SRS	2N346IQC0M

Resources

Reference

CAS NUMBER

136954-20-6

NORMAN SUSDAT

FDA SRS

2N346IQC0M

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

1-HEXANOL, 3-MERCAPTO-, 1-ACETATE

Structure

Physicochemical Descriptors

Cross References