PD 0325901 (CHEM017875)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:42:38 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017875
Identification
Common NamePD 0325901
ClassSmall Molecule
DescriptionA hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer).
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
PD 325901ChEBI
PD-325901ChEBI
PD0325901ChEBI
PD-0325901ChEBI
Chemical FormulaC16H14F3IN2O4
Average Molecular Mass482.193 g/mol
Monoisotopic Mass481.995 g/mol
CAS Registry Number391210-10-9
IUPAC NameN-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
Traditional NameN-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
SMILES[H][C@@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1
InChI IdentifierInChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChI KeySUDAHWBOROXANE-SECBINFHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids and derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Fluorobenzene
  • Halobenzene
  • Iodobenzene
  • Aryl fluoride
  • Aryl halide
  • Aryl iodide
  • Vinylogous amide
  • Secondary alcohol
  • Amino acid or derivatives
  • 1,2-diol
  • Secondary amine
  • Carboxylic acid derivative
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Organofluoride
  • Organic nitrogen compound
  • Organoiodide
  • Organonitrogen compound
  • Organooxygen 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 Solubility0.031 g/LALOGPS
logP2.64ALOGPS
logP3.98ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.14 m³·mol⁻¹ChemAxon
Polarizability37.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01si-4103900000-bf73e5a7884f8a08b38cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3009100000-e0cbb21842154561facdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9005000000-6cde9b6a0dfef1ec78ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1102900000-b7ec7250b5bb2745f170Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0535-5109600000-7ca848a00fa89b02beabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052n-7039000000-f84a636634a4da8a02c3Spectrum
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 IDDB07101
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 ID88249
PubChem Compound ID9826528
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16944149
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18651802
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18952427
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19929595
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20215549
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20332327
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20587665
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21516509
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22752429
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24269278
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25031379
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25195567
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=25798061
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=25907661
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=25977343