Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide (CED0130852)

Record Information
Version1.0
Creation Date2016-05-19 03:45:17 UTC
Update Date2026-08-22 11:36:19 UTC
Accession NumberCHEM011821
Identification
Common NameBenzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide
ClassSmall Molecule
Description
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 552.80 g/mol, Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide is a heavy molecule. Its chemical formula is C34H52N2O4. Industrially, this compound serves as an antioxidant, a stabilizing agent, and a chelating agent. It has been identified in nine recorded sources, including drinking water and water supply. It is also found in indoor air, dust, and atmospheric transport, as well as in food contact materials related to food, food processing, and cookware. Additionally, it is associated with electrical and electronic equipment, specifically antennas, auxiliary devices, communication cables or conductors, electric switches, and power cables. Recorded routes of exposure for this compound include inhalation, oral ingestion, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-N-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]propanehydrazonateGenerator
Chemical FormulaC34H52N2O4
Average Molecular Mass552.800 g/mol
Monoisotopic Mass552.393 g/mol
CAS Registry Number32687-78-8
IUPAC Name3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]propanehydrazonic acid
Traditional Name3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]propanehydrazonic acid
SMILESCC(C)(C)C1=CC(CCC(O)=NN=C(O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)
InChI KeyHCILJBJJZALOAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenol
  • Diacylhydrazine
  • Carboxylic acid hydrazide
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0002 g/LALOGPS
logP6.88ALOGPS
logP9.75ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)4.79ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area105.64 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity165.65 m³·mol⁻¹ChemAxon
Polarizability67.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f76-0090060000-514ec68d7825713dde9fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01p6-0090020000-7d5b40d91eb63d75484fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lu-0190000000-c8ac63f5207c7e6b3859Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0040090000-c3a04b08d2bf6c28c98bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f7o-0090030000-d7bb499826ab50a5f300Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9040000000-cc729ce8f9c91852fcbcNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3044.0Log mg/kg[1700:5400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)29.8163
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)41.2601
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)11.9109
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)198.905
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)416.182
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)1752.78
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)867.396
Tyrosinase structureClick to view 3D structureTyrosinaseP14679HumansPredicted (SEA)61.5009
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)2415.43
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)2059.19
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 1P04191Oryctolagus cuniculusPredicted (SEA)11.2103
CDGSH iron-sulfur domain-containing protein 1 structureClick to view 3D structureCDGSH iron-sulfur domain-containing protein 1Q9NZ45HumansPredicted (SEA)51.614
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)1850.87
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)4550.13
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)6084.54
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)6734.11
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)22.4206
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)3417.04
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7084.51
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)6128.29
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)6270.13
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)632.758
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)4826.42
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)3272.24
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)5021.04
Concentrations
Not Available
External Links
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID61916
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References