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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:37:12 UTC
Update Date2022-03-07 02:56:50 UTC
HMDB IDHMDB0040988
Secondary Accession Numbers
  • HMDB40988
Metabolite Identification
Common NameFalimint
DescriptionFalimint belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review very few articles have been published on Falimint.
Structure
Data?1563863611
Synonyms
ValueSource
5'-Nitro-2'-propoxyacetanilidKegg
1-Propoxy-2-acetamino-2-nitrobenzolHMDB
1-Propoxy-2-acetamino-4-nitrobenzeneHMDB
5'-nitro-2'-PropoxyacetanilideHMDB
5'-nitro-2'-Propoxyacetanilide, 8ciHMDB
Acetamide, N-(3-nitro-6-propoxyphenyl)HMDB
AcetylaminonitropropoxybenzeneHMDB
N-(5-nitro-2-Propoxyphenyl)-acetamideHMDB
N-(5-nitro-2-Propoxyphenyl)acetamide, 9ciHMDB
FalimintKEGG
Chemical FormulaC11H14N2O4
Average Molecular Weight238.2399
Monoisotopic Molecular Weight238.095356946
IUPAC NameN-(5-nitro-2-propoxyphenyl)acetamide
Traditional NameN-(5-nitro-2-propoxyphenyl)acetamide
CAS Registry Number553-20-8
SMILES
CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)
InChI KeyOPTZOXDYEFIPJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrophenyl ethers
Alternative Parents
Substituents
  • Nitrophenyl ether
  • Acetanilide
  • N-acetylarylamine
  • Anilide
  • Phenoxy compound
  • Nitroaromatic compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • Acetamide
  • Carboxamide group
  • C-nitro compound
  • Organic nitro compound
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic zwitterion
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point202 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility481.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.60Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.98ALOGPS
logP1.87ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.98 m³·mol⁻¹ChemAxon
Polarizability23.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.83531661259
DarkChem[M-H]-154.57731661259
DeepCCS[M+H]+155.69530932474
DeepCCS[M-H]-153.33730932474
DeepCCS[M-2H]-186.38430932474
DeepCCS[M+Na]+162.47930932474
AllCCS[M+H]+153.432859911
AllCCS[M+H-H2O]+149.732859911
AllCCS[M+NH4]+156.732859911
AllCCS[M+Na]+157.732859911
AllCCS[M-H]-154.232859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-155.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FalimintCCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O2961.3Standard polar33892256
FalimintCCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O2160.2Standard non polar33892256
FalimintCCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O2176.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Falimint,1TMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C2007.7Semi standard non polar33892256
Falimint,1TMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C2023.2Standard non polar33892256
Falimint,1TBDMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C2284.6Semi standard non polar33892256
Falimint,1TBDMS,isomer #1CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C2235.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udm-3910000000-b63045b22140b8a696a42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 10V, Positive-QTOFsplash10-000i-2490000000-c4ef5d647180695cb2442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 20V, Positive-QTOFsplash10-0006-6950000000-fc7987587da0f8712e592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 40V, Positive-QTOFsplash10-0006-9200000000-99ec35572431b690bc5f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 10V, Negative-QTOFsplash10-00ks-0590000000-03159303c97ebbd040e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 20V, Negative-QTOFsplash10-0002-1930000000-5a33578d96da249549fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 40V, Negative-QTOFsplash10-0ufu-3900000000-17591a4de243e0f834162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 10V, Negative-QTOFsplash10-000i-0090000000-22d463a9366716cc52612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 20V, Negative-QTOFsplash10-000b-0930000000-39c3a7bbb2187268c6f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 40V, Negative-QTOFsplash10-0002-9400000000-0bf636b4a7b7fe736fce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 10V, Positive-QTOFsplash10-000i-0090000000-da4ac29e1b2c664f92512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 20V, Positive-QTOFsplash10-0k92-0910000000-69ab3e6003c5066ccd0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falimint 40V, Positive-QTOFsplash10-0zfr-1900000000-2b6b9e9e53c19082ce322021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020847
KNApSAcK IDNot Available
Chemspider ID61663
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68377
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1888471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .