EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0074001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0074001


InChI Key	ZFOMEJJNWNWWIB-UHFFFAOYSA-N
Smiles	CCCCCCCCSSc1nnc(SSCCCCCCCC)s1
InChI	InChI=1S/C18H34N2S5/c1-3-5-7-9-11-13-15-21-24-17-19-20-18(23-17)25-22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChI Key

ZFOMEJJNWNWWIB-UHFFFAOYSA-N

Smiles

CCCCCCCCSSc1nnc(SSCCCCCCCC)s1

InChI

InChI=1S/C18H34N2S5/c1-3-5-7-9-11-13-15-21-24-17-19-20-18(23-17)25-22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

Property Name	Value
Molecular Formula	C18H34N2S5
Molecular Weight	438.13
AlogP	8.74
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	18.0
Polar Surface Area	25.78
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H34N2S5

Molecular Weight

438.13

AlogP

8.74

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

18.0

Polar Surface Area

25.78

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	13539-13-4
NORMAN SUSDAT
PubChem	83568
ChemSpider	75398.0

Resources

Reference

CAS NUMBER

13539-13-4

NORMAN SUSDAT

PubChem

83568

ChemSpider

75398.0

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

1,3,4-THIADIAZOLE, 2,5-BIS(OCTYLDITHIO)-

Structure

Physicochemical Descriptors

Cross References