Lithol Rubine (CHEM034655)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:05:57 UTC
Update Date2016-11-09 01:21:10 UTC
Accession NumberCHEM034655
Identification
Common NameLithol Rubine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-[2-(4-Methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate; 3-hydroxy-4-[(e)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylateGenerator
(4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate; 3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylateGenerator
(4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid; 3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylic acidGenerator
(4Z)-4-[2-(4-Methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate
3-hydroxy-4-[(e)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylate
(4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate
3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylate
(4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid
3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylic acid
Chemical FormulaC36H28N4O12S2
Average Molecular Mass772.760 g/mol
Monoisotopic Mass772.115 g/mol
CAS Registry Number16014-23-6
IUPAC Name(4Z)-4-[2-(4-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid; 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid
Traditional Name(4Z)-4-[2-(4-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxylic acid; 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid
SMILESCC1=CC(=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=O)C=C1)S(O)(=O)=O.CC1=CC(=C(C=C1)\N=N\C1=C(O)C(=CC2=CC=CC=C12)C(O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/2C18H14N2O6S/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26);2-9,19H,1H3,(H,22,23)(H,24,25,26)/b20-19+;20-16-
InChI KeyVGVCZTSVGFCNSP-ZESYTTPRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • 2-naphthol
  • Benzenesulfonate
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Toluene
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Ketone
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Hydrazone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.019 g/LALOGPS
logP1.17ALOGPS
logP2.2ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)1.47ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area133.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity99.64 m³·mol⁻¹ChemAxon
Polarizability37.78 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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