Mandelic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Mandelic acid
Accession Number
DB13218
Type
Small Molecule
Groups
Approved
Description

Mandelic acid is an approved aromatic, alpha hydroxy acid 1. Mandelic acid is used as an ingredient in cosmetics and drug products applied topically.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
NH496X0UJX
CAS number
90-64-2
Weight
Average: 152.149
Monoisotopic: 152.047344118
Chemical Formula
C8H8O3
InChI Key
IWYDHOAUDWTVEP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
IUPAC Name
2-hydroxy-2-phenylacetic acid
SMILES
OC(C(O)=O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
  1. FDA - Alpha Hydroxy Acids [Link]
External Links
Human Metabolome Database
HMDB0124926
ChemSpider
1253
BindingDB
92715
ChEBI
35825
ChEMBL
CHEMBL1609
Wikipedia
Mandelic_acid
ATC Codes
B05CA06 — Mandelic acidJ01XX06 — Mandelic acid

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility16.8 mg/mLALOGPS
logP0.66ALOGPS
logP0.9ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.7 m3·mol-1ChemAxon
Polarizability14.66 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-056r-9500000000-47593ebc3aa43ac4c7d5
GC-MS Spectrum - EI-BGC-MSsplash10-056r-9500000000-14cb57f84409d9c91d01
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-4900000000-1e5d0346e089a29e7909
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0920000000-804e0efb0ca678d5fa64
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0900000000-d0a1f5da31cedf6fd7bd
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0a4i-0900000000-0db419ac6b2c4c3bc85e

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Alpha hydroxy acids and derivatives / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Aromatic alcohols
Substituents
Hydroxy acid / Monocyclic benzene moiety / Alpha-hydroxy acid / Secondary alcohol / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
benzenes, 2-hydroxy monocarboxylic acid (CHEBI:35825)

Drug created on June 23, 2017 14:37 / Updated on September 02, 2019 19:54