ContaminantDB: Betamethasone 21-phosphate disodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:05:20 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019408

Identification

Common Name

Betamethasone 21-phosphate disodium

Class

Small Molecule

Description

An organic sodium salt that is the disodium salt of betamethasone phosphate.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)	ChEBI
Betamethasone 21-disodium phosphate	ChEBI
Betamethazone disodium phosphate	ChEBI
Celestone	Kegg
9-Fluoro-11b,17,21-trihydroxy-16b-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)	Generator
9-Fluoro-11b,17,21-trihydroxy-16b-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphoric acid)	Generator
9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphoric acid)	Generator
9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)	Generator
9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphoric acid)	Generator
Betamethasone 21-disodium phosphoric acid	Generator
Betamethazone disodium phosphoric acid	Generator
Betamethasone sodium phosphoric acid	Generator
Betamethasone disodium phosphate	MeSH
Betamethasone 21-phosphate	MeSH
Betamethasone disodium phosphate, (11beta)-isomer	MeSH
Betnesol	MeSH
Bentelan	MeSH
Betamethason sodium phosphate	MeSH
Betamethasone sodium phosphate, (11beta,16beta)-isomer	MeSH
Celestone phosphate	MeSH
Betamethasone phosphate	MeSH
Rinderone	MeSH
Disodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphoric acid	Generator
Betamethasone sodium phosphate	MeSH

Chemical Formula

C₂₂H₂₈FNa₂O₈P

Average Molecular Mass

516.410 g/mol

Monoisotopic Mass

516.130 g/mol

CAS Registry Number

151-73-5

IUPAC Name

disodium (1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

disodium (1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

SMILES

[Na+].[Na+].[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)COP([O-])([O-])=O

InChI Identifier

InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1

InChI Key

PLCQGRYPOISRTQ-LWCNAHDDSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
9-halo-steroid
Halo-steroid
Hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-1,4-steroid
Glycerone phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Fluorohydrin
Ketone
Halohydrin
Organic metal halide
Organic alkali metal salt
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organic oxygen compound
Organofluoride
Carbonyl group
Organooxygen compound
Alkyl halide
Alkyl fluoride
Alcohol
Organic salt
Organic sodium salt
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

organic sodium salt (CHEBI:3078 )

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	1.52 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.56	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.12 m³·mol⁻¹	ChemAxon
Polarizability	44.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-05r0-0109820000-9d15b7e565b4c160a00f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar9-0249600000-5dcbc2f0a9e8078805c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-1159000000-a4a6325a760b98f52f92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-eba0c30b1a927c5e4985	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-eba0c30b1a927c5e4985	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-eba0c30b1a927c5e4985	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

DBSALT000850

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

Betamethasone sodium phosphate

Chemspider ID

Not Available

ChEBI ID

3078

PubChem Compound ID

65478

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

Betamethasone 21-phosphate disodium (CHEM019408)

Structure for CHEM019408: Betamethasone 21-phosphate disodium