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Summary

Name:1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE
Synonyms:MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
Formula:C22 H28 N4 O6
Formal charge:0
Molecular weight:444.481 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
OpenEye OEToolkits1.5.01,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O
SMILES_CANONICALCACTVS3.341OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILESCACTVS3.341OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
SMILESOpenEye OEToolkits1.5.0c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
InChIInChI1.03InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChIKeyInChI1.03KKZJGLLVHKMTCM-UHFFFAOYSA-N