1,1'-(Octadecylimino)dipropan-2-ol (CED0184997)

Record Information
Version1.0
Creation Date2026-04-04 23:30:00 UTC
Update Date2026-08-31 00:53:13 UTC
SynCED IDCED0184997
Secondary Accession Numbers
  • CHEM084965
Identification
Common Name1,1'-(Octadecylimino)dipropan-2-ol
ClassSmall Molecule
Description
1,1'-(Octadecylimino)dipropan-2-ol is an organic nitrogen compound with the formula C24H51NO2 and an average molecular weight of 385.68 g/mol. 1,1'-(Octadecylimino)dipropan-2-ol belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance is found in or released from one recorded source: food, food processing and cookware, specifically food contact materials. Recorded exposure routes for this compound include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC24H51NO2
Average Molecular Mass385.677 g/mol
Monoisotopic Mass385.392 g/mol
CAS Registry Number28137-64-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
InChI IdentifierInChI=1/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3
InChI KeyWPNICNOCPSBYTR-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
2526.0 Log mg/kg [1400:4500]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
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
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
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 structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
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
0.333
Applicability Domain
0.333
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
1
E-value
20.3186
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.294 Low confidence
Statistical Significance
1.40e-04
Supporting Reference Compounds
3
E-value
1.08989
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.3
Statistical Significance
0.0197
Supporting Reference Compounds
197
E-value
153.441
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.3
Statistical Significance
0.0262
Supporting Reference Compounds
127
E-value
204.276
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.3
Statistical Significance
0.017
Supporting Reference Compounds
89
E-value
132.577
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
0.269
Applicability Domain
0.3
Statistical Significance
0.0036
Supporting Reference Compounds
21
E-value
28.0257
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.3
Statistical Significance
0.0018
Supporting Reference Compounds
15
E-value
14.3243
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.286 Low confidence
Statistical Significance
9.30e-04
Supporting Reference Compounds
15
E-value
7.23998
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.286 Low confidence
Statistical Significance
9.00e-04
Supporting Reference Compounds
14
E-value
7.00643
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
22
E-value
9.03051
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.3
Statistical Significance
0.0651
Supporting Reference Compounds
192
E-value
506.643
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.257 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
1
E-value
30.3612
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.294 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
3
E-value
6.46149
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.03051
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0107
Supporting Reference Compounds
55
E-value
83.6879
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0677
Supporting Reference Compounds
106
E-value
527.195
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.95266
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0049
Supporting Reference Compounds
40
E-value
38.3018
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.265 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
4
E-value
6.46149
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0114
Supporting Reference Compounds
49
E-value
89.1374
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.27 Low confidence
Statistical Significance
0.0229
Supporting Reference Compounds
83
E-value
177.963
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.3
Statistical Significance
0.0923
Supporting Reference Compounds
149
E-value
718.626
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available