EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80187540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80187540


InChI Key	FGVDSXMHQJSIBA-UHFFFAOYSA-N
Smiles	C=CCOC(=O)CCn1c(=O)n(CCC(=O)OCC=C)c(=O)n(CCC(=O)OCC=C)c1=O
InChI	InChI=1S/C21H27N3O9/c1-4-13-31-16(25)7-10-22-19(28)23(11-8-17(26)32-14-5-2)21(30)24(20(22)29)12-9-18(27)33-15-6-3/h4-6H,1-3,7-15H2

InChI Key

FGVDSXMHQJSIBA-UHFFFAOYSA-N

Smiles

C=CCOC(=O)CCn1c(=O)n(CCC(=O)OCC=C)c(=O)n(CCC(=O)OCC=C)c1=O

InChI

InChI=1S/C21H27N3O9/c1-4-13-31-16(25)7-10-22-19(28)23(11-8-17(26)32-14-5-2)21(30)24(20(22)29)12-9-18(27)33-15-6-3/h4-6H,1-3,7-15H2

Property Name	Value
Molecular Formula	C21H27N3O9
Molecular Weight	465.17
AlogP	-0.47
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	15.0
Polar Surface Area	144.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H27N3O9

Molecular Weight

465.17

AlogP

-0.47

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

15.0

Polar Surface Area

144.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	33919-45-8
NORMAN SUSDAT
PubChem	118573
ChemSpider	105974.0

Resources

Reference

CAS NUMBER

33919-45-8

NORMAN SUSDAT

PubChem

118573

ChemSpider

105974.0

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

TRIALLYL 2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIPROPIONATE

Structure

Physicochemical Descriptors

Cross References