EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00972551

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00972551


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


InChI Key	XZZWOTQMUOIIFX-UHFFFAOYSA-N
Smiles	O(C=1C=CC=CC1)P(OC=2C=CC=CC2)OC(C)COCC(OP(OC=3C=CC=CC3)OC=4C=CC=CC4)C
InChI	InChI=1/C30H32O7P2/c1-25(32-38(34-27-15-7-3-8-16-27)35-28-17-9-4-10-18-28)23-31-24-26(2)33-39(36-29-19-11-5-12-20-29)37-30-21-13-6-14-22-30/h3-22,25-26H,23-24H2,1-2H3

InChI Key

XZZWOTQMUOIIFX-UHFFFAOYSA-N

Smiles

O(C=1C=CC=CC1)P(OC=2C=CC=CC2)OC(C)COCC(OP(OC=3C=CC=CC3)OC=4C=CC=CC4)C

InChI

InChI=1/C30H32O7P2/c1-25(32-38(34-27-15-7-3-8-16-27)35-28-17-9-4-10-18-28)23-31-24-26(2)33-39(36-29-19-11-5-12-20-29)37-30-21-13-6-14-22-30/h3-22,25-26H,23-24H2,1-2H3

Property Name	Value
Molecular Formula	C30H32O7P2
Molecular Weight	566.16
AlogP	8.58
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	16.0
Polar Surface Area	64.61
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H32O7P2

Molecular Weight

566.16

AlogP

8.58

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

16.0

Polar Surface Area

64.61

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	57077-45-9
NORMAN SUSDAT
PubChem	14121743

Resources

Reference

CAS NUMBER

57077-45-9

NORMAN SUSDAT

PubChem

14121743


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).

1,1'-DIMETHYL-2,2'-OXYDIETHYLENE BIS(DIPHENYL PHOSPHITE)

Structure

Physicochemical Descriptors

Cross References