Sodium aristolochate-I (CHEM016233)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:23:47 UTC
Update Date2016-11-09 01:15:21 UTC
Accession NumberCHEM016233
Identification
Common NameSodium aristolochate-I
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylic acidGenerator
Sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylic acidGenerator
Sodium aristolic acid 1Generator
Aristolochic acidMeSH
Aristolochic acid I, sodium saltMeSH
Aristolochic acid IMeSH
Sodium aristolochateMeSH
TardolytMeSH
Aristolochic acid aMeSH
8-Methoxy-6-nitrophenanthro(3,4-D)-1,3-dioxole-5-carboxylic acidMeSH
Chemical FormulaC17H10NNaO7
Average Molecular Mass363.257 g/mol
Monoisotopic Mass363.035 g/mol
CAS Registry Number10190-99-5
IUPAC Namesodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylate
Traditional Namesodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylate
SMILES[Na+].COC1=CC=CC2=C3C4=C(OCO4)C=C(C([O-])=O)C3=C(C=C12)[N+]([O-])=O
InChI IdentifierInChI=1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1
InChI KeyBQVOPWJSBBMGBR-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as aristolochic acids and derivatives. These are organic heterocyclic compounds with a structure characterized by a nitrophenanthro[3,4-d][1,3]dioxole ring system substituted at position 5, 6, and 8 by a carboxyl group (or a derivative thereof), a nitro group, and a methoxy group, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassAristolochic acids and derivatives
Direct ParentAristolochic acids and derivatives
Alternative Parents
Substituents
  • Aristolochic acid or derivatives
  • 1-naphthalenecarboxylic acid
  • 1-naphthalenecarboxylic acid or derivatives
  • 1-nitronaphthalene
  • 2-nitronaphthalene
  • Naphthalene
  • Benzodioxole
  • Nitroaromatic compound
  • Anisole
  • Alkyl aryl ether
  • Carboxylic acid salt
  • Organic nitro compound
  • C-nitro compound
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.015 g/LALOGPS
logP2.77ALOGPS
logP3.02ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area110.96 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.6 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-8b1b29cbf432799b4d8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-0029000000-c33f5a0815b3c72b8177Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e9-0093000000-7959a1cd9aa11cfb19b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-4c9d51cfd53134faf1ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-4c9d51cfd53134faf1ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-4c9d51cfd53134faf1ecSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available