Sodium dehydroacetate (T3D4865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2014-09-11 05:19:54 UTC
Update Date2014-12-24 20:26:58 UTC
Accession NumberT3D4865
Identification
Common NameSodium dehydroacetate
ClassSmall Molecule
DescriptionSodium dehydroacetate is used as a preservative for cut or peeled squash.
Compound Type
  • Ester
  • Food Additive
  • Food Toxin
  • Household Toxin
  • Metabolite
  • Organic Compound
  • Plant Toxin
  • Preservative
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, monosodium salt
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, sodium salt
3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt
Dehydroacetic acid, sodium salt
Dha-S
Dha-sodium
DHN
Harven
New Side S 01
Prevan
Sodium 3-acetyl-6-methyl-2,4-pyrandione
Sodium 3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione
Sodium dehydroacetate (NF)
Sodium dehydroacetic acid
Chemical FormulaC8H7NaO4
Average Molecular Mass190.129 g/mol
Monoisotopic Mass190.024 g/mol
CAS Registry Number4418-26-2
IUPAC Namesodium 3-acetyl-6-methyl-4-oxo-4H-pyran-2-olate
Traditional Namesodium 3-acetyl-6-methyl-4-oxopyran-2-olate
SMILES[Na+].CC(=O)C1=C([O-])OC(C)=CC1=O
InChI IdentifierInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,11H,1-2H3;/q;+1/p-1
InChI KeyInChIKey=ISZAPZSICMMUCY-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyranone
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Cyclic ketone
  • Oxacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point284 - 287 °C
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility18.1 g/LALOGPS
logP0.85ALOGPS
logP0.85ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)7.35ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.21 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-0900000000-0f08458ca2320e65e2672017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-0900000000-9d120e91bcc57d0c55242017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m0-5900000000-1cded7c9b4492a2d4a0d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0900000000-be0ee749e164f60b09142017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-c52c686f4d064b27b2252017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gcc-9400000000-2007c980a67a002108792017-09-01View Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB40265
PubChem Compound ID23691036
ChEMBL IDNot Available
ChemSpider ID19273
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Cytochrome P450 4F12
General Function:
Leukotriene-b4 20-monooxygenase activity
Specific Function:
Catalyzes leukotriene B4 omega-hydroxylation and arachidonic acid omega-hydroxylation but with an activity much lower than that of CYP4F2. Catalyzes the hydroxylation of the antihistamine ebastine.
Gene Name:
CYP4F12
Uniprot ID:
Q9HCS2
Molecular Weight:
60269.165 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC501.67 uMNVS_ADME_hCYP4F12Novascreen
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]