ContaminantDB: Norepinephrine bitartrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:20:47 UTC

Update Date

2016-11-09 01:16:02 UTC

Accession Number

CHEM019624

Identification

Common Name

Norepinephrine 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
Bis(2,3-dihydroxybutanedioate); 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol	Generator
Bis(2,3-dihydroxybutanedioate)
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

Chemical Formula

C₁₆H₂₃NO₁₅

Average Molecular Mass

469.352 g/mol

Monoisotopic Mass

469.107 g/mol

CAS Registry Number

69815-49-2

IUPAC Name

bis(2,3-dihydroxybutanedioic acid); 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

Traditional Name

bis((.+-.)-tartaric acid); norepinephrine

SMILES

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

InChI Identifier

InChI=1S/C8H11NO3.2C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;2*5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;2*1-2,5-6H,(H,7,8)(H,9,10)/t8-;;/m0../s1

InChI Key

ACFZEFCGESJKJH-JZGIKJSDSA-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
Short-chain hydroxy acid
Sugar acid
Beta-hydroxy acid
Aralkylamine
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Fatty acid
Monocyclic benzene moiety
Secondary alcohol
1,2-aminoalcohol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
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	12.5 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.68	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	44.46 m³·mol⁻¹	ChemAxon
Polarizability	16.87 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	splash10-00di-0000900000-edeeb52883b3814f7cb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-edeeb52883b3814f7cb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-edeeb52883b3814f7cb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-88505ebcf155dc6ac356	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-88505ebcf155dc6ac356	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000900000-88505ebcf155dc6ac356	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

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

12305037

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

Norepinephrine bitartrate (CHEM019624)

Structure for CHEM019624: Norepinephrine bitartrate