C.I. Vat Green 1 (CHEM009801)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:11:23 UTC
Update Date2016-11-09 01:14:04 UTC
Accession NumberCHEM009801
Identification
Common NameC.I. Vat Green 1
ClassSmall Molecule
DescriptionVat Green 1 is an organic compound that is used as a vat dye. It is a derivative of benzanthrone. It is a dark green solid. Vat Green 1 can dye viscose, silk, wool, paper, and soap.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC36H20O4
Average Molecular Mass516.552 g/mol
Monoisotopic Mass516.136 g/mol
CAS Registry Number128-58-5
IUPAC Name30,34-dimethoxynonacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²²,²⁷.0²⁸,³²]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Traditional Name30,34-dimethoxynonacyclo[18.10.2.2²,⁵.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁷,³¹.0²²,²⁷.0²⁸,³²]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
SMILESCOC1=C2C3=C(OC)C=C4C5=CC=CC=C5C(=O)C5=C4C3=C(C=C5)C3=C2C2=C(C=C3)C(=O)C3=CC=CC=C3C2=C1
InChI IdentifierInChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3
InChI KeyJXUKQCUPTNLTCS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassBenzopyrenes
Direct ParentBenzopyrenes
Alternative Parents
Substituents
  • Benzo-a-pyrene
  • Chrysene
  • Phenanthrol
  • Phenanthrene
  • Anthracene
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility2.7e-05 g/LALOGPS
logP6.6ALOGPS
logP7.22ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity155.41 m³·mol⁻¹ChemAxon
Polarizability57.69 ųChemAxon
Number of Rings9ChemAxon
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, Positivesplash10-014i-0000090000-3da1f4d58e1420ef7d0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000090000-4b5a20b06130eaa139d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-1000930000-3f81c2502fbc0204bc39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-b312c89dff4ebc703bdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000090000-5d7eb8cda1bafeb1611eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0000950000-2a125719265ad8ae625eSpectrum
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 LinkVat Green 1
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID31410
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available