p,p'-DDA (CHEM017584)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:28:41 UTC
Update Date2016-11-09 01:15:37 UTC
Accession NumberCHEM017584
Identification
Common Namep,p'-DDA
ClassSmall Molecule
DescriptionA organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,2-Bis(4-chlorophenyl)acetic acidChEBI
2,2-Bis(p-chlorophenyl)acetic acidChEBI
Bis(p-chlorophenyl)acetic acidChEBI
Bis(p-chlorphenyl)essigsaeureChEBI
DDAChEBI
Di(p-chlorophenyl)acetic acidChEBI
Dichlorodiphenylacetic acidChEBI
p,P'-ddaChEBI
p,P'-dichlorodiphenylacetic acidChEBI
2,2-Bis(4-chlorophenyl)acetateGenerator
2,2-Bis(p-chlorophenyl)acetateGenerator
Bis(p-chlorophenyl)acetateGenerator
Di(p-chlorophenyl)acetateGenerator
DichlorodiphenylacetateGenerator
p,P'-dichlorodiphenylacetateGenerator
Bis(4-chlorophenyl)acetateGenerator
Bis(p-chlorophenyl)acetic acid, potassium saltMeSH
Bis(p-chlorophenyl)acetic acid, sodium saltMeSH
Bis(p-chlorophenyl)acetic acid, 14C-labeledMeSH
Chemical FormulaC14H10Cl2O2
Average Molecular Mass281.130 g/mol
Monoisotopic Mass280.006 g/mol
CAS Registry Number83-05-6
IUPAC Name2,2-bis(4-chlorophenyl)acetic acid
Traditional Namebis(4-chlorophenyl)acetic acid
SMILESOC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI IdentifierInChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
InChI KeyYIOCIFXUGBYCJR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organochloride
  • Organic oxide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0044 g/LALOGPS
logP4.34ALOGPS
logP4.5ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.64 m³·mol⁻¹ChemAxon
Polarizability27.2 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0090000000-57990608adf3c433baa1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-b03d77b69de6a6bbd4a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0090000000-a56838e19c903ad16937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0390000000-a34a1a8fead71127faa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0090000000-cdd422482628d3a23ddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-83202dd2a7f8e121d447Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-fedd37f14bb5cb067d97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-984a1d1489f998fec43cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-115090141d773a0ace51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0090000000-42df1490675024bae243Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0090000000-7d327dcbf6c3ecd400c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-d30e0255da2cc437da1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0190000000-cb99e83779f8f976f9ceSpectrum
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 ID28139
PubChem Compound ID6730
Kegg Compound IDC06640
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12630463
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15563196
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17051774
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17668921
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=17912692
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=18754456
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=7763292
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=9175721