Phenol, 2,2'-methylenebis(6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)- (CHEM009082)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:57:54 UTC
Update Date2016-11-09 01:13:55 UTC
Accession NumberCHEM009082
Identification
Common NamePhenol, 2,2'-methylenebis(6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-
ClassSmall Molecule
DescriptionBisoctrizole, or methylene bis-benzotriazolyl tetramethylbutylphenol, is a broad-spectrum organic UV filter that is marketed as Tinosorb M . It is a benzotriazole-based organic compound that absorbs, reflects, and scatters both UV-A and UV-B rays. Bisoctrizole is not approved by the FDA, but is approved in the EU and other parts of the world as a UV-filter in sunscreens, day care products and skin lightening products at a maximum concentration of 10% .
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methylene bis-benzotriazolyl tetramethylphenolMeSH
Tinosorb mMeSH
FAT 75'634ChEMBL
MBBTChEMBL
Chemical FormulaC41H50N6O2
Average Molecular Mass658.891 g/mol
Monoisotopic Mass658.400 g/mol
CAS Registry Number103597-45-1
IUPAC Name2-(2H-1,2,3-benzotriazol-2-yl)-6-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-4-(2,4,4-trimethylpentan-2-yl)phenol
Traditional Namebisoctrizole
SMILESCC(C)(C)CC(C)(C)C1=CC(CC2=C(O)C(=CC(=C2)C(C)(C)CC(C)(C)C)N2N=C3C=CC=CC3=N2)=C(O)C(=C1)N1N=C2C=CC=CC2=N1
InChI IdentifierInChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
InChI KeyFQUNFJULCYSSOP-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenyl-1,2,3-triazole
  • Phenyltriazole
  • Benzotriazole
  • Phenylpropane
  • Phenol
  • Azole
  • Heteroaromatic compound
  • Triazole
  • 1,2,3-triazole
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.00046 g/LALOGPS
logP8.65ALOGPS
logP11.84ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)7.8ChemAxon
pKa (Strongest Basic)-0.082ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.88 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity220.17 m³·mol⁻¹ChemAxon
Polarizability76.35 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0001019000-781a57d1378eaf1bb74dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1114039000-01f8ea02efc7bd8de122Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02fx-9443120000-ebff214bfcca15e9a61aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000009000-14c217b6fc108db88a1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0103029000-9a56addc1b80d5933d64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-298c1c727b00c05a15ffSpectrum
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 IDDB11262
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 LinkBisoctrizole
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3571576
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available