EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3067946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3067946


InChI Key	KUELXNNGRPADJL-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCn1c(=O)n(CCOC(=O)C(=C)C)c(=O)n(CCOC(=O)C(=C)C)c1=O
InChI	InChI=1S/C21H27N3O9/c1-13(2)16(25)31-10-7-22-19(28)23(8-11-32-17(26)14(3)4)21(30)24(20(22)29)9-12-33-18(27)15(5)6/h1,3,5,7-12H2,2,4,6H3

InChI Key

KUELXNNGRPADJL-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCn1c(=O)n(CCOC(=O)C(=C)C)c(=O)n(CCOC(=O)C(=C)C)c1=O

InChI

InChI=1S/C21H27N3O9/c1-13(2)16(25)31-10-7-22-19(28)23(8-11-32-17(26)14(3)4)21(30)24(20(22)29)9-12-33-18(27)15(5)6/h1,3,5,7-12H2,2,4,6H3

Property Name	Value
Molecular Formula	C21H27N3O9
Molecular Weight	465.17
AlogP	-0.47
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	12.0
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

12.0

Polar Surface Area

144.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	35838-12-1
NORMAN SUSDAT
PubChem	118878
ChemSpider	106230.0

Resources

Reference

CAS NUMBER

35838-12-1

NORMAN SUSDAT

PubChem

118878

ChemSpider

106230.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRI-2,1-ETHANEDIYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References