ContaminantDB: 6H-dibenzo[c,e][1,2]oxaphosphinin-6-olate 6-oxide

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:29:48 UTC

Update Date

2016-11-09 01:23:22 UTC

Accession Number

CHEM045610

Identification

Common Name

6H-dibenzo[c,e][1,2]oxaphosphinin-6-olate 6-oxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₉O₃P

Average Molecular Mass

232.175 g/mol

Monoisotopic Mass

232.029 g/mol

CAS Registry Number

Not Available

IUPAC Name

9-hydroxy-8-oxa-9lambda5-phosphatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-9-one

Traditional Name

9-hydroxy-8-oxa-9lambda5-phosphatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-9-one

SMILES

OP1(=O)OC2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C12H9O3P/c13-16(14)12-8-4-2-6-10(12)9-5-1-3-7-11(9)15-16/h1-8H,(H,13,14)

InChI Key

YTLIXUAGIGBJAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Not Available

Sub Class

Not Available

Direct Parent

Benzenoids

Alternative Parents

Substituents

Benzenoid
Phosphonic acid ester
Organophosphonic acid derivative
Organophosphonic acid
Phosphacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen 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	1.54 g/L	ALOGPS
logP	1.44	ALOGPS
logP	2.53	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.58 m³·mol⁻¹	ChemAxon
Polarizability	21.79 Å³	ChemAxon
Number of Rings	3	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	splash10-001i-0090000000-2d93a1409dfd0556c91f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0090000000-a165620dc9ce843e0808	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9010000000-361df75ebfb35a77d2ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-0bda55d2dad3d6a4479a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-139c86987304e8fb86fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1190000000-26062daa9f370d1dc31d	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

11402004

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

6H-dibenzo[c,e][1,2]oxaphosphinin-6-olate 6-oxide (CHEM045610)

Structure for CHEM045610: 6H-dibenzo[c,e][1,2]oxaphosphinin-6-olate 6-oxide