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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 15 results

Search term: SCGFWNINBXENQT (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
4978125

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1
C44H60N4O10804.968101100
48058209

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11-,19-14-,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1
C44H60N4O10804.9684400
58780829

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13+/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1
C44H60N4O10804.9684700
77452003

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14-,23-13+/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1
C44H60N4O10804.9682200
107442050

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined

Non-standard isotope
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13+/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1/i1D3,2D3,21D
C44H53D7N4O10812.01112200
8163511

Double-bond stereo

0 of 9 defined stereocentres - 0/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-
C44H60N4O10804.9682100
13183691

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13+/t22-,24+,25+,26+,28+,35-,36-,37-,43+/m1/s1
C44H60N4O10804.9681100
114392645

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined

Non-standard isotope
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1/i1D3,2D3,21D
C44H53D7N4O10812.01111100
114969113

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13-/t22-,24+,25+,26-,28-,35-,36+,37+,43+/m0/s1
C44H60N4O10804.9681100
115040642

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11-,19-14-,23-13-/t22-,24-,25+,26-,28-,35-,36+,37+,43-/m0/s1
C44H60N4O10804.9681100
58781555

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined

Non-standard isotope
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11+,19-14+,23-13+/t22-,24+,25+,26-,28-,35-,36+,37+,43-/m0/s1/i1D3,2D3
C44H54D6N4O10811.0051100
65322959

Double-bond stereo

6 of 9 defined stereocentres - 6/9 defined
InChI=1/C44H60N4O10/c1-21(2)20-48-17-15-44(16-18-48)46-32-29-30-38(52)27(8)40-31(29)41(54)43(9,58-40)57-19-14-28(56-10)24(5)36(50)26(7)37(51)25(6)35(49)22(3)12-11-13-23(4)42(55)45-34(39(30)53)33(32)47-44/h11-14,19,21-22,24-26,28,35-37,47,49-52H,15-18,20H2,1-10H3,(H,45,55)/b12-11-,19-14+,23-13-/t22?,24?,25-,26+,28+,35?,36-,37-,43+/m1/s1
C44H60N4O10804.9681100

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