ContaminantDB: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:26:38 UTC

Update Date

2016-11-09 01:14:57 UTC

Accession Number

CHEM014246

Identification

Common Name

1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Amino-3-methoxypropanoate	Generator
O-Methylserine, (DL)-isomer	MeSH
O-Methylserine	MeSH
O-Methylserine, (L)-isomer	MeSH
O-Methylserine, (D)-isomer	MeSH

Chemical Formula

C₄H₉NO₃

Average Molecular Mass

119.119 g/mol

Monoisotopic Mass

119.058 g/mol

CAS Registry Number

68555-74-8

IUPAC Name

2-amino-3-methoxypropanoic acid

Traditional Name

DL-serine, O-methyl-

SMILES

COCC(N)C(O)=O

InChI Identifier

InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)

InChI Key

KNTFCRCCPLEUQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Amino acid
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Primary aliphatic amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

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	585 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-3.2	ChemAxon
logS	0.69	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.79 m³·mol⁻¹	ChemAxon
Polarizability	11.53 Å³	ChemAxon
Number of Rings	0	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-9600000000-6dc89dbe17171805324e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9000000000-bd04d07414eb0bf04dde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c5bad810b2ac741a7ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-8af22682da7438715362	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bi-9300000000-70ec0fb69595c6d02b39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-da8f0c48702153a344ee	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

97963

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB20513

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide (CHEM014246)

Structure for CHEM014246: 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide