EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID00858841

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID00858841


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


InChI Key	MTPIZGPBYCHTGQ-UHFFFAOYSA-N
Smiles	CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChI	InChI=1S/C21H32O9/c1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h5-7H,1-3,8-17H2,4H3

InChI Key

MTPIZGPBYCHTGQ-UHFFFAOYSA-N

Smiles

CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C

InChI

InChI=1S/C21H32O9/c1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h5-7H,1-3,8-17H2,4H3

Property Name	Value
Molecular Formula	C21H32O9
Molecular Weight	428.2
AlogP	1.62
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	19.0
Polar Surface Area	106.59
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H32O9

Molecular Weight

428.2

AlogP

1.62

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

19.0

Polar Surface Area

106.59

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	75577-70-7
NORMAN SUSDAT
PubChem	115157
ChemSpider	103041.0

Resources

Reference

CAS NUMBER

75577-70-7

NORMAN SUSDAT

PubChem

115157

ChemSpider

103041.0


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-ETHYL-2-((2-((1-OXOALLYL)OXY)ETHOXY)METHYL)-1,3-PROPANEDIYL)BIS(OXY-2,1-ETHANEDIYL) DIACRYLATE

Structure

Physicochemical Descriptors

Cross References