Metabolomics Structure Database

 
MW REGNO: 43570
Common Name:Dextroamphetamine
Systematic Name:(2S)-1-phenylpropan-2-amine
RefMet Name:Dextroamphetamine
Synonyms: [PubChem Synonyms]
Exact Mass:
135.1048 (neutral)    Calculate m/z:
Formula:C9H13N
InChIKey:KWTSXDURSIMDCE-QMMMGPOBSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Phenethylamines [C0000186]
ClassyFire direct parent:Amphetamines and derivatives [C0000188]
SMILES:C[C@@H](N)Cc1ccccc1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5826
CHEBI ID:4469
HMDB ID:HMDB0015516
KEGG ID:C07884
Chemspider ID:5621
EPA CompTox DB:DTXCID402600

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 144.08 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.02 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 0  
logP: 1.86  
Molar Refractivity: 44.31  
Fraction sp3 Carbons: 0.33  
sp3 Carbons: 3  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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