ContaminantDB: tetrabromophenolphthalein

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:05:31 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043603

Identification

Common Name

tetrabromophenolphthalein

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
2-[(3,5-Dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate	Generator

Chemical Formula

C₂₀H₁₀Br₄O₄

Average Molecular Mass

633.912 g/mol

Monoisotopic Mass

629.731 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

Traditional Name

2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

SMILES

OC(=O)C1=CC=CC=C1C(C1=CC(Br)=C(O)C(Br)=C1)=C1C=C(Br)C(=O)C(Br)=C1

InChI Identifier

InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)

InChI Key

PULKFQQUIIHRQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Quinomethane
P-quinomethane
2-halophenol
2-bromophenol
Bromobenzene
Phenol
Halobenzene
Aryl bromide
Aryl halide
Alpha-haloketone
Cyclic ketone
Ketone
Bromoalkene
Haloalkene
Vinyl halide
Carboxylic acid derivative
Carboxylic acid
Vinyl bromide
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organobromide
Organohalogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00092 g/L	ALOGPS
logP	6.07	ALOGPS
logP	6.46	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.78 m³·mol⁻¹	ChemAxon
Polarizability	46.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-01q9-0000009000-7b6c8b1df64a7547f1db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0000029000-c1e491a3a9ff8e1666b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-2100692000-47ec322dba48ac3ac2f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000039000-2a3baa41dfe0a6e92138	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0000095000-cfdc43dcdbda611856c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1000090000-862d6439770ed47661f5	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

15691129

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

tetrabromophenolphthalein (CHEM043603)

Structure for CHEM043603: tetrabromophenolphthalein