BENZOYL CHLORIDE
General Information
| Mainterm | BENZOYL CHLORIDE |
| CAS Reg.No.(or other ID) | 98-88-4 |
| Regnum |
177.1556 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7412 |
| IUPAC Name | benzoyl chloride |
| InChI | InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H |
| InChI Key | PASDCCFISLVPSO-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)Cl |
| Molecular Formula | C7H5ClO |
| Wikipedia | benzoyl chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.566 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g I A A E A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g I A A A A A D A K A m A A w A I A A A A C I A m B a A A A C A A A k A A A I i A E A A s g I I D K B F R C A I Q A g g A A I i Y c I i A C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 140.003 |
| Exact Mass | 140.003 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9018 |
| P-glycoprotein Substrate | Non-substrate | 0.8488 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9822 |
| Non-inhibitor | 0.9872 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8722 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7298 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8008 |
| CYP450 2D6 Substrate | Non-substrate | 0.9102 |
| CYP450 3A4 Substrate | Non-substrate | 0.7636 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7810 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9141 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6308 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9415 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8492 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9653 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Carcinogens | 0.5221 |
| Fish Toxicity | High FHMT | 0.8934 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.7375 |
| Biodegradation | Not ready biodegradable | 0.7414 |
| Acute Oral Toxicity | III | 0.8708 |
| Carcinogenicity (Three-class) | Non-required | 0.7723 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0873 | LogS |
| Caco-2 Permeability | 2.0695 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7806 | LD50, mol/kg |
| Fish Toxicity | 0.1914 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9380 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| 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. |
From ClassyFire