Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:23:16 UTC
Update Date2022-03-07 02:56:03 UTC
HMDB IDHMDB0039035
Secondary Accession Numbers
  • HMDB39035
Metabolite Identification
Common NameNecatorine
DescriptionNecatorine, also known as tetra or CCL4, 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. Necatorine is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on Necatorine.
Structure
Data?1563863301
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 Weight264.2356
Monoisotopic Molecular Weight264.053492132
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
CAS Registry Number89915-35-5
SMILES
OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+156.90530932474
DeepCCS[M-H]-154.5230932474
DeepCCS[M-2H]-187.40530932474
DeepCCS[M+Na]+162.97130932474
AllCCS[M+H]+159.732859911
AllCCS[M+H-H2O]+155.832859911
AllCCS[M+NH4]+163.432859911
AllCCS[M+Na]+164.532859911
AllCCS[M-H]-162.032859911
AllCCS[M+Na-2H]-160.832859911
AllCCS[M+HCOO]-159.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NecatorineOC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N23733.6Standard polar33892256
NecatorineOC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N22625.3Standard non polar33892256
NecatorineOC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N22935.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Necatorine,1TMS,isomer #1C[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C2=NN=C3C=CC=CC3=C123137.7Semi standard non polar33892256
Necatorine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC2=C(C=CC(=O)O2)C2=NN=C3C=CC=CC3=C123335.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Necatorine GC-MS (Non-derivatized) - 70eV, Positivesplash10-029i-0090000000-3c5132bac5f8ee7874842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Necatorine GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9086000000-be8ab3c5811db476eff72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Necatorine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Necatorine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 10V, Positive-QTOFsplash10-014i-0090000000-18a1ba1992601177dfc22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 20V, Positive-QTOFsplash10-014i-0090000000-2bc1d8302ed38aa8a2f12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 40V, Positive-QTOFsplash10-00kb-1490000000-a18f54f87e342204f47d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 10V, Negative-QTOFsplash10-03di-0090000000-a24d2e3f3e4b0d59fc652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 20V, Negative-QTOFsplash10-03di-0090000000-e9ff52348ee37b35e5712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 40V, Negative-QTOFsplash10-014l-0690000000-ee636bfabc1235026f0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 10V, Negative-QTOFsplash10-03di-0090000000-3fa7cc4700cbf2f247222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 20V, Negative-QTOFsplash10-03di-0090000000-3fa7cc4700cbf2f247222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 40V, Negative-QTOFsplash10-014i-0090000000-a65e42cbc7521c1de5762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 10V, Positive-QTOFsplash10-014i-0090000000-6315ae722cd8f52a48b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 20V, Positive-QTOFsplash10-014i-0090000000-6315ae722cd8f52a48b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Necatorine 40V, Positive-QTOFsplash10-00ri-0090000000-fdfafe7fa5a399554c512021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003393
KNApSAcK IDNot Available
Chemspider ID5730
KEGG Compound IDC07561
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbon_Tetrachloride
METLIN IDNot Available
PubChem Compound5943
PDB IDNot Available
ChEBI ID27385
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .