EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00241456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00241456


InChI Key	PMQMHBDOSZSSTH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC1=CC(SSC2=NN=C(SSC3=C(O)C=CC(CCCCCCCCCCCC)=C3)S2)=C(O)C=C1
InChI	InChI=1S/C38H58N2O2S5/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(41)35(29-31)44-46-37-39-40-38(43-37)47-45-36-30-32(26-28-34(36)42)24-22-20-18-16-14-12-10-8-6-4-2/h25-30,41-42H,3-24H2,1-2H3

InChI Key

PMQMHBDOSZSSTH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC1=CC(SSC2=NN=C(SSC3=C(O)C=CC(CCCCCCCCCCCC)=C3)S2)=C(O)C=C1

InChI

InChI=1S/C38H58N2O2S5/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(41)35(29-31)44-46-37-39-40-38(43-37)47-45-36-30-32(26-28-34(36)42)24-22-20-18-16-14-12-10-8-6-4-2/h25-30,41-42H,3-24H2,1-2H3

Property Name	Value
Molecular Formula	C38H58N2O2S5
Molecular Weight	734.31
AlogP	14.47
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	66.24
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C38H58N2O2S5

Molecular Weight

734.31

AlogP

14.47

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

66.24

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	94386-59-1
NORMAN SUSDAT
PubChem	216425
ChemSpider	163522.0

Resources

Reference

CAS NUMBER

94386-59-1

NORMAN SUSDAT

PubChem

216425

ChemSpider

163522.0

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

2,2'-(1,3,4-THIADIAZOLE-2,5-DIYLBIS(DITHIO))BIS(4-DODECYLPHENOL)

Structure

Physicochemical Descriptors

Cross References