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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 30 results

Search term: LKCWBDHBTVXHDL (Found by InChIKey (skeleton match))
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
34635

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1
C22H43N5O13585.602598169595745
2057

0 of 16 defined stereocentres - 0/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)
C22H43N5O13585.602511384700
7828136

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8+,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1
C22H43N5O13585.60257600
8137955

15 of 16 defined stereocentres - 15/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8?,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1
C22H43N5O13585.60255600
21112547

14 of 16 defined stereocentres - 14/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8?,9+,10+,11-,12+,13-,14+,15-,16+,17-,18?,19+,21+,22+/m0/s1
C22H43N5O13585.602552594042
4642400

15 of 16 defined stereocentres - 15/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8+,9+,10+,11-,12+,13+,14?,15-,16+,17-,18+,19-,21+,22+/m0/s1
C22H43N5O13585.60255400
4890949

1 of 16 defined stereocentres - 1/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6?,7?,8-,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,21?,22?/m0/s1
C22H43N5O13585.60255300
22875011

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21-,22+/m0/s1
C22H43N5O13585.60254100
24539928

13 of 16 defined stereocentres - 13/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8?,9+,10?,11-,12+,13-,14+,15-,16+,17+,18?,19+,21+,22+/m0/s1
C22H43N5O13585.60253100
5036827

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8+,9+,10+,11-,12-,13-,14+,15-,16+,17-,18-,19-,21-,22-/m1/s1
C22H43N5O13585.60253300
401877

1 of 16 defined stereocentres - 1/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6?,7?,8-,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,21?,22?/m1/s1
C22H43N5O13585.60252500
402017

14 of 16 defined stereocentres - 14/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8?,9+,10+,11-,12+,13+,14+,15-,16+,17-,18?,19-,21+,22+/m0/s1
C22H43N5O13585.60252700
21432535

Charge

0 of 16 defined stereocentres - 0/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4
C22H47N5O13589.63212200
8135655

14 of 16 defined stereocentres - 14/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21?,22?/m0/s1
C22H43N5O13585.60252100
58131910

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,21+,22+/m0/s1
C22H43N5O13585.60252200
78520435

15 of 16 defined stereocentres - 15/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8?,9-,10-,11+,12-,13-,14-,15+,16-,17-,18+,19-,21-,22-/m1/s1
C22H43N5O13585.60251100
78520679

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7-,8-,9-,10-,11+,12+,13+,14-,15+,16-,17+,18-,19+,21-,22-/m0/s1
C22H43N5O13585.60251100
107442046

16 of 16 defined stereocentres - 16/16 defined

Non-standard isotope
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1/i1D2,2D2,8D
C22H38D5N5O13590.63331200
113608262

16 of 16 defined stereocentres - 16/16 defined
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7-,8-,9+,10+,11-,12+,13+,14-,15-,16-,17-,18+,19+,21-,22-/m0/s1
C22H43N5O13585.60251100
12

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