74669 <common-name>8-Chlorocaffeine</common-name> <description nil="true"/> <cas>4921-49-7</cas> <pubchem-id>21031</pubchem-id> <chemical-formula>C8H9Cl1N4O2</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">2026-04-04T02:09:21Z</created-at> <updated-at type="dateTime">2026-04-04T02:09:21Z</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 nil="true"/> <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>CN1C(Cl)=NC2=C1C(=O)N(C)C(=O)N2C</moldb-smiles> <moldb-formula>C8H9Cl1N4O2</moldb-formula> <moldb-inchi>InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3</moldb-inchi> <moldb-inchikey>HGKPGBJNTDRR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">228.64</moldb-average-mass> <moldb-mono-mass type="decimal">228.041403</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>19781</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>CHEM070562</chemdb-id> <dsstox-id>DTXSID00197722</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00031874</susdat-id> <iupac>8-chloro-1,3,7-trimethylpurine-2,6-dione</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Imidazopyrimidines</klass> <subklass>Purines and purine derivatives</subklass> <paper-count type="integer">13</paper-count> <sync-id>CED0033334</sync-id> <structure-inchikey>HGKPGBJNNATDRR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>20000000000000002000008000000000000000000000000480000000000400480000000000000000000020000000000000000000000000000010400000000000000000000008000000000000000100000000000000000000008000000040000002000000000000004000000000000000000000000000200000040000100000000000000000080000000000000080000000000000000000000000000000000000000000000000000000000010008000000000000000000000000000000000000001000000000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>50240080010286048000024401492001001014028115200000366850820009cc443220111a8000000108411804e0001014200020108c32018086c43100a1c00085110408125054000090100000e20200080005f151215a3242040563502298000c0804070048220160418018c4160001200680308101c0041198286042110002046c00094c588208080402208e0c0008391e80924440160a04201d0020c000a480c300020002c20012002948413c231002c00000a941084018a0621028400211810010a40498071341811000541102c00541000003005020050022040a00010011100110000c02100000041199122000081102109046000e0000100070080002</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@(������� �����@(������@(������@(������@(�������(������@(�������`������@(�������(������@(�������`�����������h������h���h���h���h���(�� h� � �h���(�� h� ����h� �h�B������������ � ������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:23:06Z</structure-indexed-at> </compound>