EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	888S6M89C1
EPA CompTox	DTXSID3042502

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

888S6M89C1

EPA CompTox

DTXSID3042502


InChI Key	YGBMMMOLNODPBP-UHFFFAOYSA-N
Smiles	CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
InChI	InChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3

InChI Key

YGBMMMOLNODPBP-UHFFFAOYSA-N

Smiles

CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC

InChI

InChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3

Property Name	Value
Molecular Formula	C18H32O2S1
Molecular Weight	312.21
AlogP	5.39
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H32O2S1

Molecular Weight

312.21

AlogP

5.39

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	40596-80-3
NORMAN SUSDAT
FDA SRS	888S6M89C1
PubChem	135038
ChemSpider	4944101.0

Resources

Reference

CAS NUMBER

40596-80-3

NORMAN SUSDAT

FDA SRS

888S6M89C1

PubChem

135038

ChemSpider

4944101.0

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

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Structure

Physicochemical Descriptors

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