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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 12 results

Search term: SGHWBDUXKUSFOP (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
5022866

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12+,20-15+,26-14-,53-41+/t25-,27-,28+,29-,34-,42-,43+,46+,51-/m0/s1
C51H64N4O13941.07294600
7845466

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12+,20-15+,26-14-,53-41+/t25-,27-,28+,29-,34-,42-,43-,46+,51-/m0/s1
C51H64N4O13941.07292200
8095040

Double-bond stereo

0 of 9 defined stereocentres - 0/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12+,20-15+,26-14-,53-41+
C51H64N4O13941.07292100
21433938

Charge

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/p+1/b13-12+,20-15+,26-14-,53-41+/t25-,27-,28+,29-,34-,42-,43-,46+,51-/m0/s1
C51H65N4O13942.0808000000011100
25021303

Double-bond stereo

0 of 9 defined stereocentres - 0/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3
C51H64N4O13941.07291100
25021749

Charge

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/p+1/b13-12-,20-15-,26-14-,53-41-/t25-,27-,28+,29-,34-,42-,43-,46+,51-/m0/s1
C51H65N4O13942.08031100
60958546

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12+,20-15-,26-14+,53-41-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
C51H64N4O13941.07291100
107447034

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12+,20-15+,26-14-,53-41?/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
C51H64N4O13941.07291100
111311201

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12-,20-15-,26-14-,53-41+/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m1/s1
C51H64N4O13941.07291100
8008783

Double-bond stereo

8 of 9 defined stereocentres - 8/9 defined
InChI=1/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3/b13-12+,20-15+,26-14-,53-41+/t25-,27+,28+,29+,34-,42-,43+,46+,51?/m0/s1
C51H64N4O13941.07291100

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