1,2,5,6,9,10-Hexabromocyclododecane (CHEM008367)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:44:47 UTC
Update Date2016-11-09 01:13:47 UTC
Accession NumberCHEM008367
Identification
Common Name1,2,5,6,9,10-Hexabromocyclododecane
ClassSmall Molecule
DescriptionA bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10.
Contaminant Sources
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HBCDChEBI
HexabromocyclododecaneChEBI
Hexabromocyclododecane (mixed isomers)MeSH
HBCD CompoundMeSH
1256910-HexabromocyclododecaneChEMBL
Chemical FormulaC12H18Br6
Average Molecular Mass641.700 g/mol
Monoisotopic Mass635.651 g/mol
CAS Registry Number3194-55-6
IUPAC Name1,2,5,6,9,10-hexabromocyclododecane
Traditional Namehexabromocyclododecane
SMILESBrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
InChI IdentifierInChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2
InChI KeyDEIGXXQKDWULML-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganobromides
Sub ClassNot Available
Direct ParentOrganobromides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organobromide
  • Alkyl halide
  • Alkyl bromide
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.1e-05 g/LALOGPS
logP6.45ALOGPS
logP7.19ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity100.51 m³·mol⁻¹ChemAxon
Polarizability40.97 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-ae6d09f7b0a393768ba6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000119000-e0b637a8aca01b945cf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-0792633000-5d68eb5af5a029bb828aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000009000-3c48776f6c47f0487a97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000009000-405dde98676d259eda3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-1552986000-7d951dff8225446ab85bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexabromocyclododecane
Chemspider IDNot Available
ChEBI ID134063
PubChem Compound ID18529
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26184837
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26629593
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26633745
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26718265
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=26739916
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=26786581
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26810304
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26824278
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26876804
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26924755
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26929994
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=27262547
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=27401979
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=27414104
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=27434255
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=27494656
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=27542735
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=27579339
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=27694046
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=27717803
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=27741390
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=27745666
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=27814246
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=27830419
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=27915102