Tribromsalan
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Basic Info
| Common Name | Tribromsalan(F06172) |
| 2D Structure | |
| FRCD ID | F06172 |
| CAS Number | 87-10-5 |
| PubChem CID | 14868 |
| Formula | C13H8Br3NO2 |
| IUPAC Name | 3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide |
| InChI Key | KVSKGMLNBAPGKH-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19) |
| Canonical SMILES | C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2O)Br)Br)Br |
| Isomeric SMILES | C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2O)Br)Br)Br |
| Synonyms |
Trisanil
Tribromsalan
Agramed
3,5,4'-Tribromosalicylanilide
87-10-5
Tribromsalanum
Trisanyl
TRIBROMOSALICYLANILIDE
Tempasept II
Temasept II
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Aromatic anilides |
| Direct Parent | Benzanilides |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzanilide - Salicylamide - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 2-bromophenol - 2-halophenol - 4-halophenol - 4-bromophenol - Benzoyl - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 449.924 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 321 |
| Monoisotopic Mass | 446.811 |
| Exact Mass | 448.808 |
| XLogP | 5 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9586 |
| Human Intestinal Absorption | HIA+ | 0.9673 |
| Caco-2 Permeability | Caco2+ | 0.6582 |
| P-glycoprotein Substrate | Non-substrate | 0.8438 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8646 |
| Non-inhibitor | 0.9311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8918 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7489 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7641 |
| CYP450 2D6 Substrate | Non-substrate | 0.7310 |
| CYP450 3A4 Substrate | Non-substrate | 0.5817 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8890 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7514 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8008 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5952 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6743 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7993 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9739 |
| Non-inhibitor | 0.8213 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7524 |
| Fish Toxicity | High FHMT | 0.9077 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | Low HBT | 0.7797 |
| Biodegradation | Not ready biodegradable | 0.9495 |
| Acute Oral Toxicity | II | 0.7448 |
| Carcinogenicity (Three-class) | Non-required | 0.5312 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5090 | LogS |
| Caco-2 Permeability | 1.6439 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0088 | LD50, mol/kg |
| Fish Toxicity | 0.6785 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3927 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.01ppm | |||
| Cattle,Edible Offal | Japan | 0.04ppm | |||
| Cattle,Kidney | Japan | 0.04ppm | |||
| Cattle,Liver | Japan | 0.04ppm | |||
| Cattle,Fat | Japan | 0.04ppm | |||
| Cattle,Muscle | Japan | 0.04ppm |