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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 25 results

Search term: RIMCCZQKPGAGSV (Found by InChIKey (skeleton match))
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8073692

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38+,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.040411102825
8733369

Double-bond stereo

14 of 15 defined stereocentres - 14/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38?,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.04044300
8255264

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38+,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.04044300
8255265

Double-bond stereo

10 of 15 defined stereocentres - 10/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38?,39-,40+,41-,42?,44?,45+,46+,47?,51-,52-,53?/m1/s1
C53H71BrN2O131024.04042100
8661623

Double-bond stereo

10 of 15 defined stereocentres - 10/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38?,39-,40+,41-,42?,44?,45+,46+,47?,51-,52-,53?/m1/s1
C53H71BrN2O131024.04042100
23076233

Double-bond stereo

6 of 15 defined stereocentres - 6/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34?,35-,37-,38?,39?,40+,41-,42+,44?,45?,46+,47?,51?,52?,53?/m0/s1
C53H71BrN2O131024.04042200
8900080

Double-bond stereo

14 of 15 defined stereocentres - 14/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38?,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.04042100
10475597

Double-bond stereo

9 of 15 defined stereocentres - 9/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38?,39?,40+,41-,42?,44?,45+,46+,47?,51-,52-,53?/m1/s1
C53H71BrN2O131024.04042200
10475598

Double-bond stereo

9 of 15 defined stereocentres - 9/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38?,39?,40+,41-,42?,44?,45+,46+,47?,51-,52-,53?/m1/s1
C53H71BrN2O131024.04042200
8116991

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35+,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,51+,52-,53-/m0/s1
C53H71BrN2O131024.04042100
4948119

Double-bond stereo

13 of 15 defined stereocentres - 13/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8+,17-16+,18-10+,31-21+,33-22+/t34-,35+,37-,38-,39+,40-,41+,42-,44-,45?,46-,47-,51+,52?,53+/m1/s1
C53H71BrN2O131024.04042200
8052191

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38+,39-,40+,41+,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.04042100
13110035

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35+,37-,38-,39+,40-,41+,42-,44-,45-,46-,47-,51+,52+,53+/m1/s1
C53H71BrN2O131024.04041100
13110118

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38-,39-,40+,41-,42-,44+,45+,46+,47-,51-,52+,53+/m1/s1
C53H71BrN2O131024.04041100
13117270

Double-bond stereo

13 of 15 defined stereocentres - 13/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38+,39?,40?,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.04041100
28284930

Double-bond stereo

13 of 15 defined stereocentres - 13/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9-,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38+,39-,40+,41-,42+,44?,45+,46+,47?,51-,52-,53+/m0/s1
C53H71BrN2O131024.04041100
57522875

Double-bond stereo

13 of 15 defined stereocentres - 13/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9-,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35+,37-,38-,39+,40-,41+,42-,44-,45?,46-,47-,51+,52?,53+/m1/s1
C53H71BrN2O131024.04041100
74093680

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8+,17-16+,18-10+,31-21+,33-22+/t34-,35+,37-,38-,39+,40-,41+,42-,44-,45-,46-,47-,51+,52+,53+/m1/s1
C53H71BrN2O131024.04041100
74104087

Double-bond stereo

15 of 15 defined stereocentres - 15/15 defined
InChI=1/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9-,15-8+,17-16+,18-10+,31-21+,33-22+/t34-,35-,37+,38+,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
C53H71BrN2O131024.04041100
12

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