3-Iodo-Benzyl Alcohol
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Identification
- Generic Name
- 3-Iodo-Benzyl Alcohol
- DrugBank Accession Number
- DB03339
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 234.0344
Monoisotopic: 233.954158266 - Chemical Formula
- C7H7IO
- Synonyms
- Not Available
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
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyl alcohols
- Direct Parent
- Benzyl alcohols
- Alternative Parents
- Iodobenzenes / Aryl iodides / Primary alcohols / Organoiodides / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- Alcohol / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzyl alcohol / Halobenzene / Hydrocarbon derivative / Iodobenzene / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ASC64V76VR
- CAS number
- Not Available
- InChI Key
- QGCCNWSXJHGUNL-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
- IUPAC Name
- (3-iodophenyl)methanol
- SMILES
- OCC1=CC=CC(I)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42300
- PubChem Substance
- 46505183
- ChemSpider
- 38572
- ZINC
- ZINC000000406922
- PDBe Ligand
- IOB
- PDB Entries
- 1qk0
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.329 mg/mL ALOGPS logP 1.95 ALOGPS logP 2.13 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 14.93 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 46.24 m3·mol-1 Chemaxon Polarizability 17.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9558 Blood Brain Barrier + 0.9807 Caco-2 permeable + 0.8126 P-glycoprotein substrate Non-substrate 0.8407 P-glycoprotein inhibitor I Non-inhibitor 0.9734 P-glycoprotein inhibitor II Non-inhibitor 0.966 Renal organic cation transporter Non-inhibitor 0.838 CYP450 2C9 substrate Non-substrate 0.82 CYP450 2D6 substrate Non-substrate 0.8928 CYP450 3A4 substrate Non-substrate 0.8045 CYP450 1A2 substrate Inhibitor 0.7657 CYP450 2C9 inhibitor Non-inhibitor 0.7416 CYP450 2D6 inhibitor Non-inhibitor 0.9085 CYP450 2C19 inhibitor Inhibitor 0.5178 CYP450 3A4 inhibitor Non-inhibitor 0.8806 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8174 Ames test Non AMES toxic 0.9163 Carcinogenicity Non-carcinogens 0.5909 Biodegradation Not ready biodegradable 0.8082 Rat acute toxicity 2.3931 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8887 hERG inhibition (predictor II) Non-inhibitor 0.9379
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0le9-2490000000-da280f1a356eb880afb1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-29aa98896b4acc925b7d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0910000000-4ab5015e8eacfe4bb5c2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-c30312b7b5bd8ab67f11 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-cfd2119debae3b85e33d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-1690000000-ebf856a15becff295f35 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0920000000-06ae005879526bd8c0f2 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.26631 predictedDeepCCS 1.0 (2019) [M+H]+ 138.09364 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.72295 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52