2,5-Dichlorobenzoic acid methylester
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | 2,5-Dichlorobenzoic acid methylester(F02875) |
| 2D Structure | |
| Description | 2,5-Dichlorobenzoic acid methylester is presented as a plant growth regulator/fungicide; it's mode of action is unknown. |
| FRCD ID | F02875 |
| CAS Number | 2905-69-3 |
| PubChem CID | 17947 |
| Formula | C8H6Cl2O2 |
| IUPAC Name | methyl 2,5-dichlorobenzoate |
| InChI Key | SPJQBGGHUDNAIC-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3 |
| Canonical SMILES | COC(=O)C1=C(C=CC(=C1)Cl)Cl |
| Isomeric SMILES | COC(=O)C1=C(C=CC(=C1)Cl)Cl |
| Synonyms |
METHYL 2,5-DICHLOROBENZOATE
2905-69-3
2,5-dichlorobenzoic acid methyl ester
Benzoic acid, 2,5-dichloro-, methyl ester
Methyl-2,5-dichlorobenzoate
UNII-J07555O4HE
HSDB 5903
EINECS 220-815-7
SPJQBGGHUDNAIC-UHFFFAOYSA-N
J07555O4HE
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 205.034 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 172 |
| Monoisotopic Mass | 203.974 |
| Exact Mass | 203.974 |
| XLogP | 4.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9861 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.8430 |
| P-glycoprotein Substrate | Non-substrate | 0.7984 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9637 |
| Non-inhibitor | 0.9884 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8835 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8954 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7815 |
| CYP450 2D6 Substrate | Non-substrate | 0.9188 |
| CYP450 3A4 Substrate | Non-substrate | 0.6619 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8406 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6465 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9626 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6556 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9656 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8002 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9471 |
| Non-inhibitor | 0.9715 | |
| AMES Toxicity | Non AMES toxic | 0.8596 |
| Carcinogens | Non-carcinogens | 0.6413 |
| Fish Toxicity | High FHMT | 0.9398 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9878 |
| Honey Bee Toxicity | High HBT | 0.7075 |
| Biodegradation | Not ready biodegradable | 0.7417 |
| Acute Oral Toxicity | III | 0.7859 |
| Carcinogenicity (Three-class) | Non-required | 0.6000 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2607 | LogS |
| Caco-2 Permeability | 1.7126 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2690 | LD50, mol/kg |
| Fish Toxicity | 1.0209 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6849 | pIGC50, ug/L |