ContaminantDB: Fabatin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:30:35 UTC

Update Date

2016-11-09 01:18:42 UTC

Accession Number

CHEM028508

Identification

Common Name

Fabatin

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-alpha-Methylphenethylamine sulfate (2:1)	ChEBI
(+)-Amitrene	ChEBI
(+)-Amphetamine sulfate	ChEBI
(+)-Amphetamine sulphate	ChEBI
(S)-alpha-Methylbenzeneethanamine sulfate	ChEBI
D-Amphetamine sulfate	ChEBI
D-Benzedrine sulfate	ChEBI
D-Betaphedrine	ChEBI
Dexamphetamine sulfate	ChEBI
Dextro-1-phenyl-2-amino-propane sulfate	ChEBI
Dextro-alpha-methylphenethylamine sulfate	ChEBI
Dextro-beta-phenylisopropylamine sulfate	ChEBI
Dextro-profetamine	ChEBI
Dextroamphetamine sulfate	ChEBI
Dextroamphetamine sulphate	ChEBI
Dexedrine	Kegg
Dextrostat	Kegg
(+)-a-Methylphenethylamine sulfate (2:1)	Generator
(+)-a-Methylphenethylamine sulfuric acid (2:1)	Generator
(+)-a-Methylphenethylamine sulphate (2:1)	Generator
(+)-a-Methylphenethylamine sulphuric acid (2:1)	Generator
(+)-alpha-Methylphenethylamine sulfuric acid (2:1)	Generator
(+)-alpha-Methylphenethylamine sulphate (2:1)	Generator
(+)-alpha-Methylphenethylamine sulphuric acid (2:1)	Generator
(+)-Α-methylphenethylamine sulfate (2:1)	Generator
(+)-Α-methylphenethylamine sulfuric acid (2:1)	Generator
(+)-Α-methylphenethylamine sulphate (2:1)	Generator
(+)-Α-methylphenethylamine sulphuric acid (2:1)	Generator
(+)-Amphetamine sulfuric acid	Generator
(+)-Amphetamine sulphuric acid	Generator
(S)-a-Methylbenzeneethanamine sulfate	Generator
(S)-a-Methylbenzeneethanamine sulfuric acid	Generator
(S)-a-Methylbenzeneethanamine sulphate	Generator
(S)-a-Methylbenzeneethanamine sulphuric acid	Generator
(S)-alpha-Methylbenzeneethanamine sulfuric acid	Generator
(S)-alpha-Methylbenzeneethanamine sulphate	Generator
(S)-alpha-Methylbenzeneethanamine sulphuric acid	Generator
(S)-Α-methylbenzeneethanamine sulfate	Generator
(S)-Α-methylbenzeneethanamine sulfuric acid	Generator
(S)-Α-methylbenzeneethanamine sulphate	Generator
(S)-Α-methylbenzeneethanamine sulphuric acid	Generator
D-Amphetamine sulfuric acid	Generator
D-Amphetamine sulphate	Generator
D-Amphetamine sulphuric acid	Generator
D-Benzedrine sulfuric acid	Generator
D-Benzedrine sulphate	Generator
D-Benzedrine sulphuric acid	Generator
Dexamphetamine sulfuric acid	Generator
Dexamphetamine sulphate	Generator
Dexamphetamine sulphuric acid	Generator
Dextro-1-phenyl-2-amino-propane sulfuric acid	Generator
Dextro-1-phenyl-2-amino-propane sulphate	Generator
Dextro-1-phenyl-2-amino-propane sulphuric acid	Generator
Dextro-a-methylphenethylamine sulfate	Generator
Dextro-a-methylphenethylamine sulfuric acid	Generator
Dextro-a-methylphenethylamine sulphate	Generator
Dextro-a-methylphenethylamine sulphuric acid	Generator
Dextro-alpha-methylphenethylamine sulfuric acid	Generator
Dextro-alpha-methylphenethylamine sulphate	Generator
Dextro-alpha-methylphenethylamine sulphuric acid	Generator
Dextro-α-methylphenethylamine sulfate	Generator
Dextro-α-methylphenethylamine sulfuric acid	Generator
Dextro-α-methylphenethylamine sulphate	Generator
Dextro-α-methylphenethylamine sulphuric acid	Generator
Dextro-b-phenylisopropylamine sulfate	Generator
Dextro-b-phenylisopropylamine sulfuric acid	Generator
Dextro-b-phenylisopropylamine sulphate	Generator
Dextro-b-phenylisopropylamine sulphuric acid	Generator
Dextro-beta-phenylisopropylamine sulfuric acid	Generator
Dextro-beta-phenylisopropylamine sulphate	Generator
Dextro-beta-phenylisopropylamine sulphuric acid	Generator
Dextro-β-phenylisopropylamine sulfate	Generator
Dextro-β-phenylisopropylamine sulfuric acid	Generator
Dextro-β-phenylisopropylamine sulphate	Generator
Dextro-β-phenylisopropylamine sulphuric acid	Generator
Dextroamphetamine sulfuric acid	Generator
Dextroamphetamine sulphuric acid	Generator
(S)-Amphetamine sulfuric acid	Generator
(S)-Amphetamine sulphate	Generator
(S)-Amphetamine sulphuric acid	Generator
Curban	MeSH
Dexamfetamine	MeSH
Dexamphetamine	MeSH
Dextro amphetamine sulfate	MeSH
Dextro-amphetamine sulfate	MeSH
Dextroamphetamine	MeSH
Oxydess	MeSH
Sulfate, dextroamphetamine	MeSH
D Amphetamine	MeSH
D Amphetamine sulfate	MeSH
D-Amphetamine	MeSH
Dextro amphetamine	MeSH
Dextro-amphetamine	MeSH
Celltech brand OF dextroamphetamine sulfate	MeSH
GlaxoSmithKline brand OF dextroamphetamine sulfate	MeSH
Mallinckrodt brand OF dextroamphetamine sulfate	MeSH
Pasadena brand OF dextroamphetamine	MeSH
Shire brand OF dextroamphetamine sulfate	MeSH
Vortech brand OF dextroamphetamine sulfate	MeSH

Chemical Formula

C₁₈H₂₈N₂O₄S

Average Molecular Mass

368.490 g/mol

Monoisotopic Mass

368.177 g/mol

CAS Registry Number

Not Available

IUPAC Name

bis((2S)-1-phenylpropan-2-amine); sulfuric acid

Traditional Name

bis(amphetamine); sulfuric acid

SMILES

OS(O)(=O)=O.[H][C@@](C)(N)CC1=CC=CC=C1.[H][C@@](C)(N)CC1=CC=CC=C1

InChI Identifier

InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1

InChI Key

PYHRZPFZZDCOPH-QXGOIDDHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Sulfuric acid
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

amphetamine sulfate (CHEBI:51064 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.74 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	43.71 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-fec3bbe3eb386cdfd10b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-fec3bbe3eb386cdfd10b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-fec3bbe3eb386cdfd10b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-c2f38c8b687ddc4e3bcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-c2f38c8b687ddc4e3bcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-c2f38c8b687ddc4e3bcf	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303394

FooDB ID

FDB012942

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

5620

ChEBI ID

51064

PubChem Compound ID

5825

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fabatin (CHEM028508)

Structure for CHEM028508: Fabatin