EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40889194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40889194


InChI Key	LNTJADZLGCWBQH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C
InChI	InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3

InChI Key

LNTJADZLGCWBQH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCSC(C)CC(=O)C1C(C)C=CCC1(C)C

InChI

InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-22(3)20-23(26)24-21(2)17-16-18-25(24,4)5/h16-17,21-22,24H,6-15,18-20H2,1-5H3

Property Name	Value
Molecular Formula	C25H46O1S1
Molecular Weight	394.33
AlogP	8.23
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	17.07
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H46O1S1

Molecular Weight

394.33

AlogP

8.23

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

17.07

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	878665-13-5
NORMAN SUSDAT
PubChem	59304072
ChemSpider	57508915.0

Resources

Reference

CAS NUMBER

878665-13-5

NORMAN SUSDAT

PubChem

59304072

ChemSpider

57508915.0

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...

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Last update: Monday, 3 November 2025

1-BUTANONE, 3-(DODECYLTHIO)-1-(2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-

Structure

Physicochemical Descriptors

Cross References