EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TH7L62HA78
EPA CompTox	DTXSID60211574

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TH7L62HA78

EPA CompTox

DTXSID60211574


InChI Key	FYHQYEVHSYHJHO-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=S)S
InChI	InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)

InChI Key

FYHQYEVHSYHJHO-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=S)S

InChI

InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H18O1S2
Molecular Weight	206.08
AlogP	3.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	9.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H18O1S2

Molecular Weight

206.08

AlogP

3.58

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

9.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6253-37-8
NORMAN SUSDAT
FDA SRS	TH7L62HA78
PubChem	17643
ChemSpider	16677.0

Resources

Reference

CAS NUMBER

6253-37-8

NORMAN SUSDAT

FDA SRS

TH7L62HA78

PubChem

17643

ChemSpider

16677.0

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

O-OCTYL HYDROGEN DITHIOCARBONATE

Structure

Physicochemical Descriptors

Cross References