Petrihloral

Petrihloral
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	78-12-6^Y
ATC kod	none
PubChem	CID 6519
ChemSpider	6272^Y
UNII	U49LID4UYJ^Y
Hemijski podaci
Formula	C₁₃H₁₆Cl₁₂O₈
Molarna masa	725,697
SMILES OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2^Y Key:OKACKALPXHBEMA-UHFFFAOYSA-N^Y

Petrihloral je organsko jedinjenje, koje sadrži 13 atoma ugljenika i ima molekulsku masu od 725,697 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	4
Broj rotacionih veza	16
Particioni koeficijent^[1] (ALogP)	4,5
Rastvorljivost^[2] (logS, log(mol/L))	-9,9
Polarna površina^[3] (PSA, Å²)	117,8

^ Ghose, A.K.; Viswanadhan V.N. & 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.
^ 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. PMID 11749573. doi:10.1021/ci000392t.
^ 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. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.