EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20950351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20950351


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


InChI Key	OPZLDVPRAIERSE-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCCCOc1ccc(cc1)C(C)(C)c1ccc(OCCCOC(=O)C(C)=C)cc1
InChI	InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3

InChI Key

OPZLDVPRAIERSE-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCCCOc1ccc(cc1)C(C)(C)c1ccc(OCCCOC(=O)C(C)=C)cc1

InChI

InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3

Property Name	Value
Molecular Formula	C29H36O6
Molecular Weight	480.25
AlogP	5.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	14.0
Polar Surface Area	71.06
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H36O6

Molecular Weight

480.25

AlogP

5.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

14.0

Polar Surface Area

71.06

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	27689-12-9
NORMAN SUSDAT
PubChem	94384
ChemSpider	85178.0

Resources

Reference

CAS NUMBER

27689-12-9

NORMAN SUSDAT

PubChem

94384

ChemSpider

85178.0


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).

{(PROPANE-2,2-DIYL)BIS[(4,1-PHENYLENE)OXY]PROPANE-3,1-DIYL} BIS(2-METHYLPROP-2-ENOATE)

Structure

Physicochemical Descriptors

Cross References