ContaminantDB: ALBUMIN

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:50 UTC

Update Date

2016-11-09 01:09:23 UTC

Accession Number

CHEM004623

Identification

Common Name

ALBUMIN

Class

Small Molecule

Description

A fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,1,1,2,2,3,3,3-Octafluoropropane	ChEBI
Definity	ChEBI
FC 218	ChEBI
Freon 218	ChEBI
Octafluorpropan	ChEBI
Oktafluorpropan	ChEBI
Perfluoropropane	ChEBI
MRX-115	MeSH
C3F8-Gas	MeSH
Octafluoropropane	MeSH
Perflutren	ChEBI

Chemical Formula

C₃F₈

Average Molecular Mass

188.019 g/mol

Monoisotopic Mass

187.987 g/mol

CAS Registry Number

977005-72-3

IUPAC Name

octafluoropropane

Traditional Name

definity

SMILES

FC(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11

InChI Key

QYSGYZVSCZSLHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organofluorides

Sub Class

Not Available

Direct Parent

Organofluorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organofluoride
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fluorocarbon (CHEBI:31980 )

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	0.15 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.78	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	17.54 m³·mol⁻¹	ChemAxon
Polarizability	7.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2900000000-1c4d54db68db7728c485	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-6b79ae428278352a78b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-6b79ae428278352a78b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-6b79ae428278352a78b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-cc191d48d2ad5e868d2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-cc191d48d2ad5e868d2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-cc191d48d2ad5e868d2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-4604890c23cdb9b72a79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-4604890c23cdb9b72a79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-7b496954f720560a7d22	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

DB00556

HMDB ID

HMDB0014696

FooDB ID

FDB008899

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

Contrast-enhanced ultrasound

Chemspider ID

6192

ChEBI ID

31980

PubChem Compound ID

6432

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Quinones A, Benenstein R, Saric M: New-onset seizure after perflutren microbubble injection during dobutamine stress echocardiography. Echocardiography. 2013 Apr;30(4):E95-7. doi: 10.1111/echo.12149. Epub 2013 Feb 22.

ALBUMIN (CHEM004623)

Structure for CHEM004623: ALBUMIN