ContaminantDB: Epinephrine bitartrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:09:06 UTC

Update Date

2016-11-09 01:16:12 UTC

Accession Number

CHEM020489

Identification

Common Name

Epinephrine bitartrate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Asmatane mist	Kegg
Medihaler-epi	Kegg
(2R,3R)-2,3-Dihydroxybutanedioate; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol	Generator
Epinephrine bitartric acid	Generator
4-(1-Hydroxy-2-(methylamino)ethyl)-1,2-benzenediol	MeSH
Acetate, epinephrine	MeSH
Adrenaline	MeSH
Adrenaline acid tartrate	MeSH
Adrenaline bitartrate	MeSH
Adrenaline hydrochloride	MeSH
Epifrin	MeSH
Epinephrine	MeSH
Epinephrine acetate	MeSH
Epinephrine hydrochloride	MeSH
Epinephrine hydrogen tartrate	MeSH
Epitrate	MeSH
Lyophrin	MeSH
(2R,3R)-2,3-Dihydroxybutanedioate
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

Chemical Formula

C₁₃H₁₉NO₉

Average Molecular Mass

333.291 g/mol

Monoisotopic Mass

333.106 g/mol

CAS Registry Number

51-42-3

IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

Traditional Name

L(+)-tartaric acid; epinephrine

SMILES

[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@](O)(CNC)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1

InChI Key

YLXIPWWIOISBDD-NDAAPVSOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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	18.6 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-0.43	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.23 m³·mol⁻¹	ChemAxon
Polarizability	18.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-bab2fa31ee9be8007701	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-bab2fa31ee9be8007701	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0009000000-bab2fa31ee9be8007701	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-7c8a802ea599a065eb3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-7c8a802ea599a065eb3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0009000000-7c8a802ea599a065eb3b	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

DBSALT000788

HMDB ID

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5815

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

Epinephrine bitartrate (CHEM020489)

Structure for CHEM020489: Epinephrine bitartrate