EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Human Metabolites
Molecule Category	Free-form
UNII	6PEX8488MK
EPA CompTox	DTXSID1044936

Keyword(s):

Food Contact Chemicals ; Human Metabolites

Molecule Category

Free-form

UNII

6PEX8488MK

EPA CompTox

DTXSID1044936


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YIJYFLXQHDOQGW-UHFFFAOYSA-N
Smiles	C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O
InChI	InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2

InChI Key

YIJYFLXQHDOQGW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C18H21N3O9/c1-4-13(22)28-10-7-19-16(25)20(8-11-29-14(23)5-2)18(27)21(17(19)26)9-12-30-15(24)6-3/h4-6H,1-3,7-12H2

Property Name	Value
Molecular Formula	C18H21N3O9
Molecular Weight	423.13
AlogP	-1.64
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	144.9
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H21N3O9

Molecular Weight

423.13

AlogP

-1.64

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

12.0

Polar Surface Area

144.9

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	40220-08-4
NORMAN SUSDAT
FDA SRS	6PEX8488MK
PubChem	170286
ChemSpider	148893.0

Resources

Reference

CAS NUMBER

40220-08-4

NORMAN SUSDAT

FDA SRS

6PEX8488MK

PubChem

170286

ChemSpider

148893.0


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-TRIAZINANE-1,3,5-TRIYL)TRIETHANE-2,1-DIYL TRISPROP-2-ENOATE

Structure

Physicochemical Descriptors

Cross References