ContaminantDB: Degradation-Product

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:05:39 UTC

Update Date

2016-11-09 01:22:57 UTC

Accession Number

CHEM043606

Identification

Common Name

Degradation-Product

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

C₁₆H₆Br₄N₂O₃

Average Molecular Mass

593.851 g/mol

Monoisotopic Mass

589.711 g/mol

CAS Registry Number

Not Available

IUPAC Name

6,8-dibromo-2-(5,7-dibromo-3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,4-dihydro-1H-3,1-benzoxazin-4-one

Traditional Name

6,8-dibromo-2-(5,7-dibromo-3-oxo-1H-indol-2-ylidene)-1H-3,1-benzoxazin-4-one

SMILES

BrC1=CC2=C(NC(C2=O)=C2NC3=C(C=C(Br)C=C3Br)C(=O)O2)C(Br)=C1

InChI Identifier

InChI=1S/C16H6Br4N2O3/c17-5-1-7-11(9(19)3-5)21-13(14(7)23)15-22-12-8(16(24)25-15)2-6(18)4-10(12)20/h1-4,21-22H

InChI Key

HMHHUUKFWXRLDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Not Available

Direct Parent

Benzoxazines

Alternative Parents

Substituents

Benzoxazine
Indole or derivatives
Dihydroindole
Aryl ketone
Secondary aliphatic/aromatic amine
Aryl bromide
Aryl halide
Benzenoid
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Azacycle
Secondary amine
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Enamine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organohalogen compound
Organobromide
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	0.00094 g/L	ALOGPS
logP	5.02	ALOGPS
logP	6.52	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.51 m³·mol⁻¹	ChemAxon
Polarizability	42.75 Å³	ChemAxon
Number of Rings	4	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	splash10-0006-0000090000-f720ef29f42eb399736f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-d2bce1e7709290f5ed5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ri-0095000000-7b1e963e678f7aef8165	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-0bddb8c2e0b3850fd75b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0024090000-a8e5e5387b63d0caa859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ei-0097020000-043b86a749580f4406cf	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

Not Available

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

Degradation-Product (CHEM043606)

Structure for CHEM043606: Degradation-Product