(2-Naphthyloxy)Acetic Acid
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Basic Info
| Common Name | (2-Naphthyloxy)Acetic Acid(F05750) |
| 2D Structure | |
| FRCD ID | F05750 |
| CAS Number | 120-23-0 |
| PubChem CID | 8422 |
| Formula | C12H10O3 |
| IUPAC Name | 2-naphthalen-2-yloxyacetic acid |
| InChI Key | RZCJYMOBWVJQGV-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14) |
| Canonical SMILES | C1=CC=C2C=C(C=CC2=C1)OCC(=O)O |
| Isomeric SMILES | C1=CC=C2C=C(C=CC2=C1)OCC(=O)O |
| Synonyms |
2-Naphthoxyacetic acid
120-23-0
(2-Naphthyloxy)acetic acid
Bnoa
2-Naphthyloxyacetic acid
2-(Naphthalen-2-yloxy)acetic acid
Betoxon
2-Noxa
NOXA
Naphthoxyacetic acid
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxyacetic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxyacetic acid derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Phenoxyacetate - Naphthalene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 202.209 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 227 |
| Monoisotopic Mass | 202.063 |
| Exact Mass | 202.063 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.7567 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.7126 |
| P-glycoprotein Substrate | Non-substrate | 0.5910 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6411 |
| Non-inhibitor | 0.6798 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8452 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8136 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8016 |
| CYP450 2D6 Substrate | Non-substrate | 0.8988 |
| CYP450 3A4 Substrate | Non-substrate | 0.6364 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6932 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9406 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7806 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9618 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8268 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9705 |
| Non-inhibitor | 0.8252 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8974 |
| Fish Toxicity | High FHMT | 0.9063 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9857 |
| Honey Bee Toxicity | High HBT | 0.7930 |
| Biodegradation | Not ready biodegradable | 0.6001 |
| Acute Oral Toxicity | III | 0.8196 |
| Carcinogenicity (Three-class) | Non-required | 0.5269 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0583 | LogS |
| Caco-2 Permeability | 0.7320 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4965 | LD50, mol/kg |
| Fish Toxicity | 0.6653 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0047 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Swedes/rutabagas | 0213100 | European Union | 0.01* | 07/12/2015 | |
| Coffee beans | 0620000 | European Union | 0.05* | 07/12/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 07/12/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 07/12/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 07/12/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 07/12/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 07/12/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 07/12/2015 | |
| Others (2) | 0110990 | European Union | 0.01* | 07/12/2015 | |
| Tree nuts | 0120000 | European Union | 0.02* | 07/12/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 07/12/2015 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 07/12/2015 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 07/12/2015 | |
| Chestnuts | 0120040 | European Union | 0.02* | 07/12/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 07/12/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 07/12/2015 | |
| Macadamias | 0120070 | European Union | 0.02* | 07/12/2015 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.02* | 07/12/2015 | |
| Pistachios | 0120100 | European Union | 0.02* | 07/12/2015 | |
| Walnuts | 0120110 | European Union | 0.02* | 07/12/2015 |