EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QDF33V439Z
EPA CompTox	DTXSID2067959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QDF33V439Z

EPA CompTox

DTXSID2067959


InChI Key	CFKONAWMNQERAG-UHFFFAOYSA-N
Smiles	SCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O
InChI	InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2

InChI Key

CFKONAWMNQERAG-UHFFFAOYSA-N

Smiles

SCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(CCOC(=O)CCS)c1=O

InChI

InChI=1S/C18H27N3O9S3/c22-13(1-10-31)28-7-4-19-16(25)20(5-8-29-14(23)2-11-32)18(27)21(17(19)26)6-9-30-15(24)3-12-33/h31-33H,1-12H2

Property Name	Value
Molecular Formula	C18H27N3O9S3
Molecular Weight	525.09
AlogP	-1.24
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	144.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C18H27N3O9S3

Molecular Weight

525.09

AlogP

-1.24

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

144.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	36196-44-8
NORMAN SUSDAT
FDA SRS	QDF33V439Z
PubChem	118925
ChemSpider	106269.0

Resources

Reference

CAS NUMBER

36196-44-8

NORMAN SUSDAT

FDA SRS

QDF33V439Z

PubChem

118925

ChemSpider

106269.0

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

PROPANOIC ACID, 3-MERCAPTO-, (2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRI-2,1-ETHANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References