EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40893231

Keyword(s):

Food Contact Chemicals ; Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40893231


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


InChI Key	RHNJVKIVSXGYBD-UHFFFAOYSA-N
Smiles	C=CC(=O)OCCCCCCCCCCOC(=O)C=C
InChI	InChI=1S/C16H26O4/c1-3-15(17)19-13-11-9-7-5-6-8-10-12-14-20-16(18)4-2/h3-4H,1-2,5-14H2

InChI Key

RHNJVKIVSXGYBD-UHFFFAOYSA-N

Smiles

C=CC(=O)OCCCCCCCCCCOC(=O)C=C

InChI

InChI=1S/C16H26O4/c1-3-15(17)19-13-11-9-7-5-6-8-10-12-14-20-16(18)4-2/h3-4H,1-2,5-14H2

Property Name	Value
Molecular Formula	C16H26O4
Molecular Weight	282.18
AlogP	3.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H26O4

Molecular Weight

282.18

AlogP

3.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

13.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	13048-34-5
NORMAN SUSDAT
PubChem	83079
ChemSpider	74949.0

Resources

Reference

CAS NUMBER

13048-34-5

NORMAN SUSDAT

PubChem

83079

ChemSpider

74949.0


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).

1,10-DECANEDIYL DIACRYLATE

Structure

Physicochemical Descriptors

Cross References