ContaminantDB: Panthenol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:48:53 UTC

Update Date

2016-10-28 10:03:04 UTC

Accession Number

CHEM017992

Identification

Common Name

Panthenol

Class

Small Molecule

Description

Not Available

Contaminant Sources

Cosmetic Chemicals
FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DL-Panthenol	Kegg
(+)-Panthenol	HMDB
(+-)-Pantothenyl alcohol	HMDB
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	HMDB
2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	HMDB, MeSH
Alcool DL-pantotenilico	HMDB
Alcopan-250	HMDB
Bepanthen	HMDB, MeSH
Bepanthene	HMDB
Bepantol	HMDB
Compnent OF ilopan-choline	HMDB
D(+)-Panthenol	HMDB
D(+)-Pantothenyl alcohol	HMDB
D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	HMDB
D-(+)-Panthenol	HMDB
D-(+)-Pantothenyl alcohol	HMDB
D-P-a Injection	HMDB
D-Panthenol	HMDB, MeSH
D-Panthenol 50	HMDB
D-Pantothenol	HMDB
D-Pantothenyl alcohol	HMDB
Dexpantenol	HMDB
Dexpanthenol	HMDB, MeSH
Dexpanthenolum	HMDB
dextro Pantothenyl alcohol	HMDB
DL-Pantothenol	HMDB
DL-Pantothenyl alcohol	HMDB
Fancol DL	HMDB
Ilopan	HMDB, MeSH
Intrapan	HMDB
Motilyn	HMDB
N-Pantoyl-3-propanolamine	HMDB
N-Pantoyl-propanolamine	HMDB
Panadon	HMDB
Pantenol	HMDB
Pantenolo	HMDB
Pantenyl	HMDB
Panthenolum	HMDB
Panthoderm	HMDB, MeSH
Pantol	HMDB
Pantothenyl alcohol	HMDB
Pantothenylol	HMDB
Penthenol	HMDB
Provitamin b	HMDB
Provitamin b5	HMDB
Synapan	HMDB
Thenalton	HMDB
Urupan	HMDB, MeSH
Varitan	HMDB
Zentinic	HMDB
Jones brand OF dexpanthenol	MeSH, HMDB
Panthenol jenapharm	MeSH, HMDB
Repa-ophtal	MeSH, HMDB
Roche consumer health brand OF dexpanthenol	MeSH, HMDB
Ucee D	MeSH, HMDB
Bioglan brand OF dexpanthenol	MeSH, HMDB
Braun brand OF dexpanthenol	MeSH, HMDB
Cassella-med brand OF dexpanthenol	MeSH, HMDB
Febena brand OF dexpanthenol	MeSH, HMDB
Jenapharm brand OF dexpanthenol	MeSH, HMDB
Lichtenstein brand OF dexpanthenol	MeSH, HMDB
Otriven dexpanthenol	MeSH, HMDB
Pan rhinol	MeSH, HMDB
Pan-ophtal	MeSH, HMDB
Panthenol law	MeSH, HMDB
Panthogenat	MeSH, HMDB
Wund- und heilsalbe law	MeSH, HMDB
Azupharma brand OF dexpanthenol	MeSH, HMDB
Corneregel	MeSH, HMDB
Dermapharm brand OF dexpanthenol	MeSH, HMDB
Dexpanthenol heumann	MeSH, HMDB
Heumann brand OF dexpanthenol	MeSH, HMDB
Merck brand OF dexpanthenol	MeSH, HMDB
Nasicur	MeSH, HMDB
Panthenol lichtenstein	MeSH, HMDB
Rhinoclir	MeSH, HMDB
Roche nicholas brand OF dexpanthenol	MeSH, HMDB
Roche brand OF dexpanthenol	MeSH, HMDB
siozwo SANA	MeSH, HMDB
Winzer brand OF dexpanthenol	MeSH, HMDB
Artesan brand OF dexpanthenol	MeSH, HMDB
LAW brand OF dexpanthenol	MeSH, HMDB
Mann brand OF dexpanthenol	MeSH, HMDB
Marolderm	MeSH, HMDB
Merckle brand OF dexpanthenol	MeSH, HMDB
NasenSpray ratiopharm panthenol	MeSH, HMDB
Novartis brand OF dexpanthenol	MeSH, HMDB
Panthenol braun	MeSH, HMDB
Panthenol-ratiopharm	MeSH, HMDB
Savage brand OF dexpanthenol	MeSH, HMDB
CT-Arzneimittel brand OF dexpanthenol	MeSH, HMDB
Panthenol von CT	MeSH, HMDB
Ratiopharm brand OF dexpanthenol	MeSH, HMDB
(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	MeSH, HMDB
Panthenol	MeSH, HMDB

Chemical Formula

C₉H₁₉NO₄

Average Molecular Mass

205.252 g/mol

Monoisotopic Mass

205.131 g/mol

CAS Registry Number

16485-10-2

IUPAC Name

2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

Traditional Name

panthenol

SMILES

CC(C)(CO)C(O)C(=O)NCCCO

InChI Identifier

InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

InChI Key

SNPLKNRPJHDVJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monosaccharide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (PANTOTHENOL )

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	121 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.88 m³·mol⁻¹	ChemAxon
Polarizability	21.87 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f8a-0911000000-fee05c47b9c7217624f0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uxr-0910000000-a8b75972916320313b23	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f8a-0911000000-fee05c47b9c7217624f0	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uxr-0910000000-a8b75972916320313b23	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0f8a-1921000000-f1d6cd175435f0634e26	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0ar9-0940000000-60184a3322815ca33b8c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-9800000000-8d98c51203986eae3367	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0kft-7972300000-9bb70f2e8bb63598a2d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0290000000-3a41e17463410b272ba9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0910000000-f4e5bccdc9f16d066c3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0c09-0940000000-957d784682c5b786cb11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05g0-9510000000-d2d9fa108eddb07460c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9300000000-1f91c942e9bdd6b42509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c8a05e05963f03822948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2950000000-1783767ddbab04af52e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-5900000000-a70488ad2a04bfe4c1b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-09e799aa2d7432cd4670	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3190000000-cf1eb0adc6af33ccd211	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-9100000000-ecfcc7613f38e3982719	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9000000000-78f6619c4d8c33412f62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3390000000-b4edf6f7542e2777ef5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-7b2930b3e311cd0b08c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c9bed78704f02ea6f7ea	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

HMDB0304820

FooDB ID

FDB112183

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

4516

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Panthenol (CHEM017992)

Structure for CHEM017992: Panthenol