EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZO97K19VRJ
EPA CompTox	DTXSID201019751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZO97K19VRJ

EPA CompTox

DTXSID201019751


InChI Key	WCMYMGMOAOAROK-UHFFFAOYSA-N
Smiles	CCCC(O)CC(C)S
InChI	InChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3

InChI Key

WCMYMGMOAOAROK-UHFFFAOYSA-N

Smiles

CCCC(O)CC(C)S

InChI

InChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C7H16O1S1
Molecular Weight	148.09
AlogP	1.86
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H16O1S1

Molecular Weight

148.09

AlogP

1.86

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1006684-20-3
NORMAN SUSDAT
FDA SRS	ZO97K19VRJ

Resources

Reference

CAS NUMBER

1006684-20-3

NORMAN SUSDAT

FDA SRS

ZO97K19VRJ

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-4-HEPTANOL

Structure

Physicochemical Descriptors

Cross References