EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3067659

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3067659


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


InChI Key	DPZRLVKUOYEOLE-UHFFFAOYSA-N
Smiles	O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)CCCCCCCCCCC)C=C2)(C)C)CCCCCCCCCCC
InChI	InChI=1/C43H68O6/c1-5-7-9-11-13-15-17-19-21-23-41(44)48-35-33-46-39-29-25-37(26-30-39)43(3,4)38-27-31-40(32-28-38)47-34-36-49-42(45)24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3

InChI Key

DPZRLVKUOYEOLE-UHFFFAOYSA-N

Smiles

O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)CCCCCCCCCCC)C=C2)(C)C)CCCCCCCCCCC

InChI

InChI=1/C43H68O6/c1-5-7-9-11-13-15-17-19-21-23-41(44)48-35-33-46-39-29-25-37(26-30-39)43(3,4)38-27-31-40(32-28-38)47-34-36-49-42(45)24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3

Property Name	Value
Molecular Formula	C43H68O6
Molecular Weight	680.5
AlogP	11.7
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	30.0
Polar Surface Area	71.06
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C43H68O6

Molecular Weight

680.5

AlogP

11.7

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

30.0

Polar Surface Area

71.06

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	32154-05-5
NORMAN SUSDAT
PubChem	122561

Resources

Reference

CAS NUMBER

32154-05-5

NORMAN SUSDAT

PubChem

122561


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).

(ISOPROPYLIDENE)BIS(4,1-PHENYLENEOXYETHYLENE) DILAURATE

Structure

Physicochemical Descriptors

Cross References