1-Heptatriacontanol (CED0027794)

Record Information
Version1.0
Creation Date2026-04-06 04:25:53 UTC
Update Date2026-04-16 21:07:49 UTC
SynCED IDCED0027794
Secondary Accession Numbers
  • CHEM117497
Identification
Common Name1-Heptatriacontanol
ClassSmall Molecule
Description
1-Heptatriacontanol belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 537.01 g/mol, 1-Heptatriacontanol is a heavy molecule. This compound, with the formula C37H76O, is identified as a lipid and lipid-like molecule. It is found in or released from two recorded sources: food contact materials and indoor air via dust and atmospheric transport. Recorded exposure routes for the substance include inhalation, oral, and touch. Regarding plastics, 1-Heptatriacontanol is present in polyethylene terephthalate and is released in polystyrene and polypropylene.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC37H76O
Average Molecular Mass537.014 g/mol
Monoisotopic Mass536.590 g/mol
CAS Registry Number105794-58-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI IdentifierInChI=1S/C37H76O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38/h38H,2-37H2,1H3
InChI KeyZGJKNMPTVDDRRH-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
8282.0 Log mg/kg [4700:15000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.5
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.421
Applicability Domain
0.421
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.429
Statistical Significance
8.60e-04
Supporting Reference Compounds
21
E-value
6.69503
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.429
Statistical Significance
0.003
Supporting Reference Compounds
127
E-value
23.4326
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.39
Applicability Domain
0.429
Statistical Significance
0.0021
Supporting Reference Compounds
197
E-value
16.504
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.429
Statistical Significance
0.0027
Supporting Reference Compounds
89
E-value
21.0971
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.429
Statistical Significance
5.70e-04
Supporting Reference Compounds
15
E-value
4.43741
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.423
Statistical Significance
0.0034
Supporting Reference Compounds
83
E-value
26.3909
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.423
Statistical Significance
0.0032
Supporting Reference Compounds
102
E-value
24.9118
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.348
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.346
Statistical Significance
2.30e-04
Supporting Reference Compounds
1
E-value
1.79053
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.346
Statistical Significance
7.90e-04
Supporting Reference Compounds
1
E-value
6.15009
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.346
Statistical Significance
2.90e-04
Supporting Reference Compounds
15
E-value
2.25763
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.346
Statistical Significance
2.40e-04
Supporting Reference Compounds
14
E-value
1.86838
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.36
Statistical Significance
0.006
Supporting Reference Compounds
106
E-value
46.5538
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.423
Statistical Significance
0.007
Supporting Reference Compounds
200
E-value
54.8837
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.429
Statistical Significance
0.0079
Supporting Reference Compounds
192
E-value
61.7344
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.346
Statistical Significance
4.00e-04
Supporting Reference Compounds
22
E-value
3.11397
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.423
Statistical Significance
0.0044
Supporting Reference Compounds
104
E-value
33.9423
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.36
Statistical Significance
4.40e-04
Supporting Reference Compounds
40
E-value
3.42537
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.36
Statistical Significance
2.00e-04
Supporting Reference Compounds
2
E-value
1.55698
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.429
Statistical Significance
0.0093
Supporting Reference Compounds
149
E-value
72.0884
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.36
Statistical Significance
0.0018
Supporting Reference Compounds
55
E-value
13.8572
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.345
Statistical Significance
4.80e-04
Supporting Reference Compounds
25
E-value
3.73676
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.36
Statistical Significance
2.70e-04
Supporting Reference Compounds
20
E-value
2.10193
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available