EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P6DC5BDC6V
EPA CompTox	DTXSID9068081

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P6DC5BDC6V

EPA CompTox

DTXSID9068081


InChI Key	FACAUSJJVBMWLV-UHFFFAOYSA-N
Smiles	CC(=CCC/C(=C/CS)/C)C
InChI	InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

InChI Key

FACAUSJJVBMWLV-UHFFFAOYSA-N

Smiles

CC(=CCC/C(=C/CS)/C)C

InChI

InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

Property Name	Value
Molecular Formula	C10H18S1
Molecular Weight	170.11
AlogP	3.61
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18S1

Molecular Weight

170.11

AlogP

3.61

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	38237-00-2
NORMAN SUSDAT
FDA SRS	P6DC5BDC6V
PubChem	61983
ChemSpider	4896314.0

Resources

Reference

CAS NUMBER

38237-00-2

NORMAN SUSDAT

FDA SRS

P6DC5BDC6V

PubChem

61983

ChemSpider

4896314.0

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

2,6-OCTADIENE-1-THIOL, 3,7-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References