ContaminantDB: Dibromomannitol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:39:51 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016666

Identification

Common Name

Dibromomannitol

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Myebrol	Kegg
Myelobromol	MeSH
Dibromomannitol	MeSH
Mitobronitol	MeSH

Chemical Formula

C₆H₁₂Br₂O₄

Average Molecular Mass

307.966 g/mol

Monoisotopic Mass

305.910 g/mol

CAS Registry Number

488-41-5

IUPAC Name

(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol

Traditional Name

mitobronitol

SMILES

[H][C@@](O)(CBr)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CBr

InChI Identifier

InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1

InChI Key

VFKZTMPDYBFSTM-KVTDHHQDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Bromohydrins

Direct Parent

Bromohydrins

Alternative Parents

Substituents

Secondary alcohol
Bromohydrin
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Alkyl halide
Alkyl bromide
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organobromine compound (CHEBI:34853 )
alcohol (CHEBI:34853 )

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	39.7 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-0.65	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.47 m³·mol⁻¹	ChemAxon
Polarizability	21.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0a4i-0539000000-5083b4c77fd48a841377	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-1913000000-5de4d4c75e700679be1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w90-1900000000-cff349ff4ba9787a7524	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1904000000-e353607e6d0206fdfd42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-2910000000-af1f5153f5f9f97f167a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uk9-7900000000-503646b77d8abb7c61eb	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

DB13543

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

Mitobronitol

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

656655

Kegg Compound ID

C13522

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dibromomannitol (CHEM016666)

Structure for CHEM016666: Dibromomannitol