22981 <common-name>Oxytocin</common-name> <description nil="true"/> <cas>50-56-6</cas> <pubchem-id>5771</pubchem-id> <chemical-formula>C43H66N12O12S2</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T18:14:35Z</created-at> <updated-at type="dateTime">2026-04-13T20:28:21Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB00107</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O</moldb-smiles> <moldb-formula>C43H66N12O12S2</moldb-formula> <moldb-inchi>InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1</moldb-inchi> <moldb-inchikey>XNOPRXBHLZRZKH-MQYCRUOZSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1007.187</moldb-average-mass> <moldb-mono-mass type="decimal">1006.436457016</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>388434</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM021876</chemdb-id> <dsstox-id>DTXSID8048361</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00014219</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>399.5299999999999</moldb-polar-surface-area> <moldb-refractivity>252.11140000000012</moldb-refractivity> <moldb-polarizability>102.58198767603164</moldb-polarizability> <moldb-rotatable-bond-count>17</moldb-rotatable-bond-count> <moldb-acceptor-count>13</moldb-acceptor-count> <moldb-donor-count>12</moldb-donor-count> <moldb-pka-strongest-acidic>9.503690934058223</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.65365553704242</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-0.69</moldb-alogps-logp> <moldb-alogps-logs>-4.26</moldb-alogps-logs> <moldb-alogps-solubility>5.50e-02 g/l</moldb-alogps-solubility> </compound>