Difluoroacetic Acid
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Basic Info
| Common Name | Difluoroacetic Acid(F06265) |
| 2D Structure | |
| FRCD ID | F06265 |
| CAS Number | 381-73-7 |
| PubChem CID | 9788 |
| Formula | C2H2F2O2 |
| IUPAC Name | 2,2-difluoroacetic acid |
| InChI Key | PBWZKZYHONABLN-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6) |
| Canonical SMILES | C(C(=O)O)(F)F |
| Isomeric SMILES | C(C(=O)O)(F)F |
| Synonyms |
Acetic acid, difluoro-
1,1-difluoroacetic acid
UNII-ZQK1C95K3N
DIFLUOROACETIC ACID
381-73-7
2,2-Difluoroacetic acid
Difluoressigsaeure
EINECS 206-839-0
BRN 1098588
ZQK1C95K3N
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Alpha-halocarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-halocarboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 96.033 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 60.6 |
| Monoisotopic Mass | 96.002 |
| Exact Mass | 96.002 |
| XLogP | 0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2+ | 0.6169 |
| P-glycoprotein Substrate | Non-substrate | 0.9041 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9838 |
| Non-inhibitor | 0.9886 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9488 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7487 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8288 |
| CYP450 2D6 Substrate | Non-substrate | 0.9315 |
| CYP450 3A4 Substrate | Non-substrate | 0.8077 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8062 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9127 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9393 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9547 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9936 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9913 |
| Non-inhibitor | 0.9737 | |
| AMES Toxicity | Non AMES toxic | 0.7143 |
| Carcinogens | Carcinogens | 0.6656 |
| Fish Toxicity | High FHMT | 0.5140 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7814 |
| Honey Bee Toxicity | High HBT | 0.7961 |
| Biodegradation | Not ready biodegradable | 0.7061 |
| Acute Oral Toxicity | III | 0.7291 |
| Carcinogenicity (Three-class) | Non-required | 0.6931 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5643 | LogS |
| Caco-2 Permeability | 1.3544 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6157 | LD50, mol/kg |
| Fish Toxicity | 1.6827 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3021 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.1* | 24/11/2016 | |
| Citrus fruits | 0110000 | European Union | 0.02* | 24/11/2016 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 24/11/2016 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 24/11/2016 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.02* | 24/11/2016 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.02* | 24/11/2016 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.02* | 24/11/2016 | |
| Others (2) | 0110990 | European Union | 0.02* | 24/11/2016 | |
| Tree nuts | 0120000 | European Union | 0.02* | 24/11/2016 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 24/11/2016 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 24/11/2016 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 24/11/2016 | |
| Chestnuts | 0120040 | European Union | 0.02* | 24/11/2016 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 24/11/2016 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.02* | 24/11/2016 | |
| Macadamias | 0120070 | European Union | 0.02* | 24/11/2016 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.02* | 24/11/2016 | |
| Pistachios | 0120100 | European Union | 0.02* | 24/11/2016 | |
| Walnuts | 0120110 | European Union | 0.02* | 24/11/2016 | |
| Others (2) | 0120990 | European Union | 0.02* | 24/11/2016 |