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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 6 results

Search term: GGUNGDGGXMHBMJ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
25520

Charge

0 of 3 defined stereocentres - 0/3 defined
InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3
C27H42FeN9O12740.5204799999994600
58828115

Charge

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1
C27H42FeN9O12740.52053400
21160391

Charge

0 of 3 defined stereocentres - 0/3 defined
InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/rC27H42FeN9O12/c1-16(38)35-10-4-7-19-25(44)31-14-23(42)29-13-22(41)30-15-24(43)32-20-8-5-11-36(17(2)39)48-28(47-35)49-37(18(3)40)12-6-9-21(27(46)33-19)34-26(20)45/h19-21H,4-15H2,1-3H3,(H,29,42)(H,30,41)(H,31,44)(H,32,43)(H,33,46)(H,34,45)
C27H42FeN9O12740.52052200
26333219

Charge

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1/rC27H42FeN9O12/c1-16-35-10-4-7-19-25(41)31-14-23(39)29-13-22(38)30-15-24(40)32-20-8-5-11-36-17(2)45-28(44-16,47-35,48-36)46-18(3)37(49-28)12-6-9-21(27(43)33-19)34-26(20)42/h19-21H,4-15H2,1-3H3,(H,29,39)(H,30,38)(H,31,41)(H,32,40)(H,33,43)(H,34,42)/t19-,20-,21-/m0/s1
C27H42FeN9O12740.52052200
30791271

Charge

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1/rC27H42FeN9O12/c1-16(38)35-10-4-7-19-25(44)31-14-23(42)29-13-22(41)30-15-24(43)32-20-8-5-11-36(17(2)39)48-28(47-35)49-37(18(3)40)12-6-9-21(27(46)33-19)34-26(20)45/h19-21H,4-15H2,1-3H3,(H,29,42)(H,30,41)(H,31,44)(H,32,43)(H,33,46)(H,34,45)/t19-,20-,21-/m0/s1
C27H42FeN9O12740.52051100
559265

Charge

0 of 3 defined stereocentres - 0/3 defined

Non-standard isotope
InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/i;1-1
C27H4255FeN9O12739.6137779999991100

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