EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID8061890

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID8061890


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


InChI Key	ZHKCHSNXUCRFSM-UHFFFAOYSA-N
Smiles	O(OC(C)(C)C)C1(OOC(C)(C)C)CCC(CC1)C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2
InChI	InChI=1/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3

InChI Key

ZHKCHSNXUCRFSM-UHFFFAOYSA-N

Smiles

O(OC(C)(C)C)C1(OOC(C)(C)C)CCC(CC1)C(C)(C)C2CCC(OOC(C)(C)C)(OOC(C)(C)C)CC2

InChI

InChI=1/C31H60O8/c1-25(2,3)32-36-30(37-33-26(4,5)6)19-15-23(16-20-30)29(13,14)24-17-21-31(22-18-24,38-34-27(7,8)9)39-35-28(10,11)12/h23-24H,15-22H2,1-14H3

Property Name	Value
Molecular Formula	C31H60O8
Molecular Weight	560.43
AlogP	8.77
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	73.84
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H60O8

Molecular Weight

560.43

AlogP

8.77

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

10.0

Polar Surface Area

73.84

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	1705-60-8
NORMAN SUSDAT
PubChem	2734924

Resources

Reference

CAS NUMBER

1705-60-8

NORMAN SUSDAT

PubChem

2734924


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).

2,2-BIS(4,4-DI-TERT-BUTYLDIOXYCYCLOHEXYL)PROPANE

Structure

Physicochemical Descriptors

Cross References