EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9065100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9065100


InChI Key	OGZYGXNNROAPTD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCNC(=O)CCSCCC(=O)NCCCCCCCCCCCC
InChI	InChI=1S/C30H60N2O2S/c1-3-5-7-9-11-13-15-17-19-21-25-31-29(33)23-27-35-28-24-30(34)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,31,33)(H,32,34)

InChI Key

OGZYGXNNROAPTD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCNC(=O)CCSCCC(=O)NCCCCCCCCCCCC

InChI

InChI=1S/C30H60N2O2S/c1-3-5-7-9-11-13-15-17-19-21-25-31-29(33)23-27-35-28-24-30(34)32-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3,(H,31,33)(H,32,34)

Property Name	Value
Molecular Formula	C30H60N2O2S1
Molecular Weight	512.44
AlogP	10.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	65.18
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C30H60N2O2S1

Molecular Weight

512.44

AlogP

10.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

65.18

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	10508-00-6
NORMAN SUSDAT
PubChem	82685
ChemSpider	74616.0

Resources

Reference

CAS NUMBER

10508-00-6

NORMAN SUSDAT

PubChem

82685

ChemSpider

74616.0

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

PROPANAMIDE, 3,3'-THIOBIS[N-DODECYL-

Structure

Physicochemical Descriptors

Cross References