EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6067759

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6067759


InChI Key	NQSLUQLRQBLHJD-UHFFFAOYSA-N
Smiles	CCCCCCCCNC(=O)CCSSCCC(=O)NCCCCCCCC
InChI	InChI=1S/C22H44N2O2S2/c1-3-5-7-9-11-13-17-23-21(25)15-19-27-28-20-16-22(26)24-18-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H,23,25)(H,24,26)

InChI Key

NQSLUQLRQBLHJD-UHFFFAOYSA-N

Smiles

CCCCCCCCNC(=O)CCSSCCC(=O)NCCCCCCCC

InChI

InChI=1S/C22H44N2O2S2/c1-3-5-7-9-11-13-17-23-21(25)15-19-27-28-20-16-22(26)24-18-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H,23,25)(H,24,26)

Property Name	Value
Molecular Formula	C22H44N2O2S2
Molecular Weight	432.28
AlogP	7.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	65.18
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H44N2O2S2

Molecular Weight

432.28

AlogP

7.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

65.18

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	33312-01-5
NORMAN SUSDAT
PubChem	118434
ChemSpider	105853.0

Resources

Reference

CAS NUMBER

33312-01-5

NORMAN SUSDAT

PubChem

118434

ChemSpider

105853.0

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

PROPANAMIDE, 3,3'-DITHIOBIS[N-OCTYL-

Structure

Physicochemical Descriptors

Cross References