EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40953480

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40953480


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


InChI Key	UNRSNCKZHFVYJZ-UHFFFAOYSA-N
Smiles	O=C1OC(=O)C=C1.CCCCCCCCCCCCC=C
InChI	InChI=1S/C14H28.C4H2O3/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;5-3-1-2-4(6)7-3/h3H,1,4-14H2,2H3;1-2H

InChI Key

UNRSNCKZHFVYJZ-UHFFFAOYSA-N

Smiles

O=C1OC(=O)C=C1.CCCCCCCCCCCCC=C

InChI

InChI=1S/C14H28.C4H2O3/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;5-3-1-2-4(6)7-3/h3H,1,4-14H2,2H3;1-2H

Property Name	Value
Molecular Formula	C18H30O3
Molecular Weight	294.22
AlogP	5.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	43.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H30O3

Molecular Weight

294.22

AlogP

5.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

43.37

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	31473-53-7
NORMAN SUSDAT
PubChem	161711

Resources

Reference

CAS NUMBER

31473-53-7

NORMAN SUSDAT

PubChem

161711


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).

2,5-FURANDIONE, POLYMER WITH 1-TETRADECENE

Structure

Physicochemical Descriptors

Cross References