ContaminantDB: Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 4-hydroxy-, 4-oxide, (11bR)-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:20:21 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044517

Identification

Common Name

Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 4-hydroxy-, 4-oxide, (11bR)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate	MeSH
BDHP CPD	MeSH
1,1'-Binaphthyl-2,2'-diylhydrogenphosphate	MeSH
1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate, (+-)-isomer	MeSH
1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate, (R)-isomer	MeSH
1,1'-Binaphthyl-2,2'-diyl hydrogen phosphate, (S)-isomer	MeSH

Chemical Formula

C₂₀H₁₃O₄P

Average Molecular Mass

348.294 g/mol

Monoisotopic Mass

348.055 g/mol

CAS Registry Number

39648-67-4

IUPAC Name

13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one

Traditional Name

13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one

SMILES

OP1(=O)OC2=C(C3=CC=CC=C3C=C2)C2=C(O1)C=CC1=CC=CC=C21

InChI Identifier

InChI=1S/C20H13O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1-12H,(H,21,22)

InChI Key

JEHUZVBIUCAMRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphodiesters

Alternative Parents

Substituents

Aryl phosphodiester
Naphthalene
Benzenoid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	3.71	ALOGPS
logP	4.7	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.15 m³·mol⁻¹	ChemAxon
Polarizability	33.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-84e0eb7f7f140443e66d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-2d87f1c4f304e13716eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-2509000000-2cdb489aa89e568222da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-94c989e30916e8db4fe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1009000000-20e5fb125cd7ae74b941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2090000000-20d3d6c1f29b22d8ac30	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

99589

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 4-hydroxy-, 4-oxide, (11bR)- (CHEM044517)

Structure for CHEM044517: Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 4-hydroxy-, 4-oxide, (11bR)-