NAV

Benzhydroxamic Acid

Identification

Generic Name
Benzhydroxamic Acid
DrugBank Accession Number
DB01924
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 137.136
Monoisotopic: 137.047678473
Chemical Formula
C7H7NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acids and derivatives
Alternative Parents
Benzoyl derivatives / Hydroxamic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzoic acid or derivatives / Benzoyl / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxamic acid / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
K8YW73872D
CAS number
495-18-1
InChI Key
VDEUYMSGMPQMIK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
IUPAC Name
N-hydroxybenzamide
SMILES
ONC(=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
10313
PubChem Substance
46505088
ChemSpider
9891
BindingDB
50015184
ChEMBL
CHEMBL16300
ZINC
ZINC000004701351
PDBe Ligand
BHO
PDB Entries
1gx2 / 1hsr / 2atj / 2boy / 3atj / 3gck / 3uxk / 4atj / 4fl7 / 5sxj …
show 2 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)128 °CPhysProp
logP0.26HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility4.57 mg/mLALOGPS
logP0.17ALOGPS
logP0.82Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.05Chemaxon
pKa (Strongest Basic)-5.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity36.9 m3·mol-1Chemaxon
Polarizability13.33 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.99
Blood Brain Barrier+0.99
Caco-2 permeable+0.5735
P-glycoprotein substrateNon-substrate0.8761
P-glycoprotein inhibitor INon-inhibitor0.9638
P-glycoprotein inhibitor IINon-inhibitor0.986
Renal organic cation transporterNon-inhibitor0.9319
CYP450 2C9 substrateNon-substrate0.8499
CYP450 2D6 substrateNon-substrate0.8454
CYP450 3A4 substrateNon-substrate0.689
CYP450 1A2 substrateNon-inhibitor0.861
CYP450 2C9 inhibitorNon-inhibitor0.931
CYP450 2D6 inhibitorNon-inhibitor0.8879
CYP450 2C19 inhibitorNon-inhibitor0.8946
CYP450 3A4 inhibitorNon-inhibitor0.9661
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9485
Ames testAMES toxic0.9107
CarcinogenicityNon-carcinogens0.5894
BiodegradationNot ready biodegradable0.6573
Rat acute toxicity1.8569 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9918
hERG inhibition (predictor II)Non-inhibitor0.9601
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-a40079b6aa8b4dcccc3b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-1900000000-95b6cef54f95122b9db0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-9500000000-bffeac7f7fd3fb55cc93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-7900000000-ac77a5548ac251769730
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9100000000-7b35559718f02e23033b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w4i-9000000000-7f619bcd6350cc2e8579
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]-127.153812
predicted
DarkChem Lite v0.1.0
[M-H]-127.285312
predicted
DarkChem Lite v0.1.0
[M-H]-122.65129
predicted
DeepCCS 1.0 (2019)
[M+H]+128.293212
predicted
DarkChem Lite v0.1.0
[M+H]+128.336112
predicted
DarkChem Lite v0.1.0
[M+H]+126.01837
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.381212
predicted
DarkChem Lite v0.1.0
[M+Na]+135.06056
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52