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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 7 results

Search term: FISPASSVCDRERW (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
3571849

Charge

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;
C49H58FeN4O5838.85361999999891010511
30792072

Charge

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/rC49H58FeN4O5/c1-10-35-31(6)39-25-45-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)43-24-38-32(7)36(20-22-47(56)57)41(52-38)27-44-37(21-23-48(58)59)33(8)42(26-40(35)51-39)53(44)50-54(43)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3,(H,56,57)(H,58,59)/b29-16+,30-18+,38-24-,39-25-,40-26-,41-27-,42-26-,43-24-,44-27-,45-25-
C49H58FeN4O5838.85366700
26333203

Charge

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1/rC49H58FeN4O5/c1-10-35-31(6)40-26-45-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41-24-38-32(7)36(20-22-47(56)57)43-27-44-37(21-23-48(58)59)33(8)39-25-42(35)51(40)50(52(38)43,53(39)44)54(41)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3,(H,56,57)(H,58,59)/p-2/b29-16+,30-18+/t46-/m0/s1
C49H56FeN4O5836.83883300
61716062

Charge

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1/rC49H58FeN4O5/c1-10-35-32(7)43-27-41-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)39(52-41)24-42-33(8)37(21-23-48(58)59)45-26-40-36(20-22-47(56)57)31(6)38(51-40)25-44(35)53(43)50-54(42)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3,(H,56,57)(H,58,59)/b29-16+,30-18+,38-25-,39-24-,40-26-,41-27-,42-24-,43-27-,44-25-,45-26-/t46-/m0/s1
C49H58FeN4O5838.85362200
17216072

Charge

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/rC49H58FeN4O5/c1-10-35-32(7)43-27-41-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)39(52-41)24-42-33(8)37(21-23-48(58)59)45-26-40-36(20-22-47(56)57)31(6)38(51-40)25-44(35)53(43)50-54(42)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3,(H,56,57)(H,58,59)/b29-16+,30-18+,38-25-,39-24-,40-26-,41-27-,42-24-,43-27-,44-25-,45-26-
C49H58FeN4O5838.85362210511
21865251

Charge

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1/rC49H58FeN4O5/c1-10-35-31(6)40-26-45-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41-24-38-32(7)36(20-22-47(56)57)43-27-44-37(21-23-48(58)59)33(8)39-25-42(35)51(40)50(52(38)43,53(39)44)54(41)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3,(H,56,57)(H,58,59)/b29-16+,30-18+/t46-/m0/s1
C49H58FeN4O5838.85361100
24785182

Charge

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16-,30-18-,38-24?,39-25-,40-26-,41-24?,42-25-,43-27-,44-27-,45-26-;/rC49H58FeN4O5/c1-10-35-31(6)40-26-45-49(46(55)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41-24-38-32(7)36(20-22-47(56)57)43-27-44-37(21-23-48(58)59)33(8)39-25-42(35)51(40)50(52(38)43,53(39)44)54(41)45/h10,14,16,18,24-27,46,55H,1,11-13,15,17,19-23H2,2-9H3,(H,56,57)(H,58,59)/b29-16-,30-18-
C49H58FeN4O5838.8536200000011100

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