(z)-hydroxyimino-[3-methyl-1-(octanoylamino)butan-2-yl]-oxidoazanium (CED0112243)

Record Information
Version1.0
Creation Date2026-08-19 03:03:29 UTC
Update Date2026-08-19 03:03:29 UTC
SynCED IDCED0112243
Secondary Accession Numbers
  • CHEM175691
Identification
Common Name(z)-hydroxyimino-[3-methyl-1-(octanoylamino)butan-2-yl]-oxidoazanium
ClassSmall Molecule
Description
(z)-hydroxyimino-[3-methyl-1-(octanoylamino)butan-2-yl]-oxidoazanium belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C13H27N3O3 and an average molecular weight of 273.37 g/mol. It has been identified in or released from one recorded source: Building & Construction (Roofs).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H27N3O3
Average Molecular Mass273.370 g/mol
Monoisotopic Mass273.205 g/mol
CAS Registry Number17073-33-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C13H27N3O3/c1-4-5-6-7-8-9-13(17)14-10-12(11(2)3)16(19)15-18/h11-12,18H,4-10H2,1-3H3,(H,14,17)/b16-15-
InChI KeySXMAXSCAVUEAAA-NXVVXOECSA-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
2946.0 Log mg/kg [1700:5200]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
CEDs000499Roofs?Roofs can be a significant source of synthetic chemical contamination due to the materials used in their construction and maintenance.Building & ConstructionPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.316
Statistical Significance
0.011
Supporting Reference Compounds
197
E-value
85.7898
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.316
Statistical Significance
0.0145
Supporting Reference Compounds
127
E-value
112.804
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
0.288
Applicability Domain
0.316
Statistical Significance
0.0027
Supporting Reference Compounds
21
E-value
21.4085
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.316
Statistical Significance
0.0135
Supporting Reference Compounds
89
E-value
105.408
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.316
Statistical Significance
0.0297
Supporting Reference Compounds
192
E-value
231.524
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.283 Low confidence
Statistical Significance
0.0038
Supporting Reference Compounds
1
E-value
29.3492
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
0.279
Applicability Domain
0.279 Low confidence
Statistical Significance
7.90e-04
Supporting Reference Compounds
1
E-value
6.15009
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.34
Statistical Significance
0.0069
Supporting Reference Compounds
49
E-value
53.9495
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.316
Statistical Significance
0.0022
Supporting Reference Compounds
15
E-value
17.5161
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.316
Statistical Significance
0.0882
Supporting Reference Compounds
149
E-value
686.397
Click to view 3D structurePhospholipase A2, membrane associatedP31482Mus musculusPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.34
Statistical Significance
0.0033
Supporting Reference Compounds
11
E-value
25.9238
Click to view 3D structurePhospholipase A2 group VP39877HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.34
Statistical Significance
0.0045
Supporting Reference Compounds
19
E-value
34.9543
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0939
Supporting Reference Compounds
106
E-value
730.771
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.241 Low confidence
Statistical Significance
0.0081
Supporting Reference Compounds
1
E-value
63.4471
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.241 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
1
E-value
8.17417
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0347
Supporting Reference Compounds
83
E-value
270.37
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1773
Supporting Reference Compounds
200
E-value
1380.11
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1697
Supporting Reference Compounds
175
E-value
1320.95
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
0.229
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1227
Supporting Reference Compounds
104
E-value
955.21
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.6838
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.316
Statistical Significance
0.0109
Supporting Reference Compounds
19
E-value
85.167
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.316
Statistical Significance
0.0019
Supporting Reference Compounds
9
E-value
14.5578
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1465
Supporting Reference Compounds
102
E-value
1140.57
Click to view 3D structureGroup VII phospholipase A2Q6UB75Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.3
Statistical Significance
0.0029
Supporting Reference Compounds
7
E-value
22.732
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0389
Supporting Reference Compounds
55
E-value
302.756
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available