NAV

Mandelic acid

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

Identification

Generic Name
Mandelic acid
DrugBank Accession Number
DB13218
Background

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

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 152.149
Monoisotopic: 152.047344118
Chemical Formula
C8H8O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

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

Categories

ATC Codes
B05CA06 — Mandelic acidJ01XX06 — Mandelic acid
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Alpha-hydroxy acid / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxy acid / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
benzenes, 2-hydroxy monocarboxylic acid (CHEBI:35825)
Affected organisms
Not Available

Chemical Identifiers

UNII
NH496X0UJX
CAS number
90-64-2
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

References

General References
  1. FDA - Alpha Hydroxy Acids [Link]
Human Metabolome Database
HMDB0124926
ChemSpider
1253
BindingDB
92715
RxNav
29256
ChEBI
35825
ChEMBL
CHEMBL1609
Wikipedia
Mandelic_acid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0900000000-d0a1f5da31cedf6fd7bd
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0a4i-0900000000-0db419ac6b2c4c3bc85e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-b5c253888613a4454a46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-8dc8d32f2c1796485465
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9300000000-0c5b79c43cffd766465c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-177b73f2507c01d2e77f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvi-9600000000-cd0df63024d84cb04040
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-9000000000-7c96226fbe7b5cc4b6fd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.7905102
predicted
DarkChem Lite v0.1.0
[M-H]-125.6566
predicted
DeepCCS 1.0 (2019)
[M+H]+133.9692102
predicted
DarkChem Lite v0.1.0
[M+H]+128.82376
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.0426102
predicted
DarkChem Lite v0.1.0
[M+Na]+137.97447
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:37 / Updated at June 12, 2020 16:53