Iocarmic acid (CHEM016731)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:41:45 UTC
Update Date2016-11-09 01:15:27 UTC
Accession NumberCHEM016731
Identification
Common NameIocarmic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
IocarmateGenerator
Sodium iocarmateMeSH
Iocarmic acid, disodium saltMeSH
Iocarmic acidMeSH
Chemical FormulaC24H20I6N4O8
Average Molecular Mass1253.871 g/mol
Monoisotopic Mass1253.555 g/mol
CAS Registry Number10397-75-8
IUPAC Name3-[(5-{[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]-C-hydroxycarbonimidoyl}-1-hydroxypentylidene)amino]-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)benzoic acid
Traditional Nameiocarmate
SMILESCN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N=C(O)CCCCC(O)=NC2=C(I)C(C(O)=NC)=C(I)C(C(O)=O)=C2I)=C1I
InChI IdentifierInChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)
InChI KeySMQYOVYWPWASGU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid
  • 4-halobenzoic acid
  • Halobenzoic acid
  • Anilide
  • Benzoic acid
  • Benzamide
  • N-arylamide
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Iodobenzene
  • Halobenzene
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • Aryl halide
  • Aryl iodide
  • Vinylogous halide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organoiodide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0051 g/LALOGPS
logP3.27ALOGPS
logP7.48ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.18ChemAxon
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area204.96 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity214.48 m³·mol⁻¹ChemAxon
Polarizability82.81 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0090070000-8a1f08330a6db8cdf869Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0020091000-90ab1fc1240eccabc41aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000090000-700117675ce3e70a5bc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0390002000-6ae6b08df290ee2027cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-7190046000-3295e29911a9296de8e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-8300295000-4e4c8e7949ccdd654a10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-4b1457de885498bd192dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uki-0090001000-78364c5f7460cdfc38ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-7720098000-d950b6292aacf828dd79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-0190000000-bd3c93d1deb10cce7b9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1790001000-ea67a348a14f619e0415Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1910045000-90ffe48ab38dcae645aaSpectrum
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 IDDB13755
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 LinkIocarmic acid
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID25229
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available