Necatorine (CHEM032372)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:20:30 UTC
Update Date2016-11-09 01:19:27 UTC
Accession NumberCHEM032372
Identification
Common NameNecatorine
ClassSmall Molecule
DescriptionA chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Carbon tetrachlorideChEBI
CCL4ChEBI
KohlenstofftetrachloridChEBI
TetraChEBI
TetrachloridocarbonChEBI
TetrachlorkohlenstoffChEBI
TetrachlormethanChEBI
TetrachloromethaneKegg
Carbon chloride?HMDB
Carbon tetHMDB
CarbontetrachlorideHMDB
F10HMDB
Freon 10HMDB
Halon 104HMDB
Halon 1040HMDB
HSDB 53HMDB
Methane tetrachlorideHMDB
PerchloromethaneHMDB
R10HMDB
Refrigerant R10HMDB
Tetrachloro-methaneHMDB
Tetrachloromethane, 9ciHMDB
TetrasolHMDB
ThawpitHMDB
UnivermHMDB
VermoestricidHMDB
Tetrachloride, carbonHMDB
11-Hydroxy-2H-benzo(c)pyrano(2,3-H)cinnolin-2-oneHMDB
11-Hydroxy-2H-benzo[c]pyrano[2,3-H]cinnolin-2-one, 9ciHMDB
NecatorinHMDB
Chemical FormulaC15H8N2O3
Average Molecular Mass264.236 g/mol
Monoisotopic Mass264.053 g/mol
CAS Registry Number89915-35-5
IUPAC Name9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one
Traditional Name9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one
SMILESOC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2
InChI IdentifierInChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H
InChI KeyWNQBVKOXDIYRFH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Halomethane
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.34ALOGPS
logP2.03ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.02ChemAxon
pKa (Strongest Basic)1.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity73.39 m³·mol⁻¹ChemAxon
Polarizability25.9 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-029i-0090000000-3c5132bac5f8ee787484Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9086000000-be8ab3c5811db476eff7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-18a1ba1992601177dfc2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-2bc1d8302ed38aa8a2f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-1490000000-a18f54f87e342204f47dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-a24d2e3f3e4b0d59fc65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-e9ff52348ee37b35e571Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0690000000-ee636bfabc1235026f0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-3fa7cc4700cbf2f24722Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-3fa7cc4700cbf2f24722Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-a65e42cbc7521c1de576Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-6315ae722cd8f52a48b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-6315ae722cd8f52a48b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-0090000000-fdfafe7fa5a399554c51Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031330
FooDB IDFDB003393
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCarbon_Tetrachloride
Chemspider ID5730
ChEBI ID27385
PubChem Compound ID5943
Kegg Compound IDC07561
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24395137
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24726765
3. Plummer JL, Beckwith AL, Bastin FN, Adams JF, Cousins MJ, Hall P: Free radical formation in vivo and hepatotoxicity due to anesthesia with halothane. Anesthesiology. 1982 Sep;57(3):160-6.
4. Drake HL, Hu SI, Wood HG: Purification of carbon monoxide dehydrogenase, a nickel enzyme from Clostridium thermocaceticum. J Biol Chem. 1980 Aug 10;255(15):7174-80.
5. Zeashan H, Amresh G, Singh S, Rao CV: Hepatoprotective activity of Amaranthus spinosus in experimental animals. Food Chem Toxicol. 2008 Nov;46(11):3417-21. doi: 10.1016/j.fct.2008.08.013. Epub 2008 Aug 22.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.