Dihloroasirćetna kiselina

Izvor: Wikipedia
Dihloroasirćetna kiselina
Dichloroacetic-acid-2D-skeletal.png
Dichloroacetic-acid-3D-vdW.png
Identifikacija
CAS registarski broj 79-43-6 YesY
PubChem[1][2] 6597
ChemSpider[3] 10771217 YesY
DrugBank DB08809
KEGG[4] C11149
ChEBI 36386
ChEMBL[5] CHEMBL13960 YesY
Jmol-3D slike Slika 1
Svojstva
Molekulska formula C2H2Cl2O2
Molarna masa 128.94 g mol−1
Tačka topljenja

13.5

Tačka ključanja

194

 YesY (šta je ovo?)   (verifikuj)

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Dihloroasirćetna kiselina je organsko jedinjenje, koje sadrži 2 atoma ugljenika i ima molekulsku masu od 128,942 Da.[6][7]

Osobine[uredi - уреди]

Osobina Vrednost
Broj akceptora vodonika 2
Broj donora vodonika 1
Broj rotacionih veza 1
Particioni koeficijent[8] (ALogP) 1,0
Rastvorljivost[9] (logS, log(mol/L)) -1,4
Polarna površina[10] (PSA, Å2) 37,3

Reference[uredi - уреди]

  1. Li Q, Cheng T, Wang Y, Bryant SH (2010). "PubChem as a public resource for drug discovery.". Drug Discov Today 15 (23-24): 1052–7. doi:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). "Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities". Annual Reports in Computational Chemistry 4: 217–241. doi:10.1016/S1574-1400(08)00012-1. 
  3. Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). "Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining". J Cheminform 2 (1): 3. doi:10.1186/1758-2946-2-3. PMID 20331846.  edit
  4. Joanne Wixon, Douglas Kell (2000). "Website Review: The Kyoto Encyclopedia of Genes and Genomes — KEGG". Yeast 17 (1): 48–55. doi:10.1002/(SICI)1097-0061(200004)17:1<48::AID-YEA2>3.0.CO;2-H. 
  5. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). "ChEMBL: a large-scale bioactivity database for drug discovery". Nucleic Acids Res 40 (Database issue): D1100–7. doi:10.1093/nar/gkr777. PMID 21948594.  edit
  6. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). "DrugBank 3.0: a comprehensive resource for omics research on drugs". Nucleic Acids Res. 39 (Database issue): D1035–41. doi:10.1093/nar/gkq1126. PMC 3013709. PMID 21059682.  edit
  7. Nucleic Acids Res (2008). "DrugBank: a knowledgebase for drugs, drug actions and drug targets". Nucleic acids research 36 (Database issue): D901–6. doi:10.1093/nar/gkm958. PMC 2238889. PMID 18048412.  edit
  8. Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). "Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods". J. Phys. Chem. A 102: 3762–3772. doi:10.1021/jp980230o. 
  9. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). "Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices". Chem Inf. Comput. Sci. 41: 1488–1493. doi:10.1021/ci000392t. PMID 11749573.  edit
  10. Ertl P., Rohde B., Selzer P. (2000). "Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties". J. Med. Chem. 43: 3714–3717. doi:10.1021/jm000942e. PMID 11020286.  edit

Literatura[uredi - уреди]

Spoljašnje veze[uredi - уреди]