EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID20893537

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID20893537


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


InChI Key	BARWIPMJPCRCTP-CLFAGFIQSA-N
Smiles	O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3

InChI Key

BARWIPMJPCRCTP-CLFAGFIQSA-N

Smiles

O=C(OCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3

Property Name	Value
Molecular Formula	C36H68O2
Molecular Weight	532.52
AlogP	12.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	31.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H68O2

Molecular Weight

532.52

AlogP

12.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

31.0

Polar Surface Area

26.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	3687-45-4
NORMAN SUSDAT
PubChem	5364672

Resources

Reference

CAS NUMBER

3687-45-4

NORMAN SUSDAT

PubChem

5364672


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).

(Z)-OCTADEC-9-ENYL OLEATE

Structure

Physicochemical Descriptors

Cross References