Matches any text strings used to describe a molecule.
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 4 results

Search term: ZQZINNIFSWTJMU (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8232554

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined
InChI=1/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3/b26-25+,40-34+,42-29+,43-33+,51-39-/t45-,46?,47+,48+,49+,50-,52-,53+,54+,55-,59-/m1/s1
C59H97BrO121078.29832100
9204721

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3/b26-25-,40-34-,42-29+,43-33+,51-39+/t45-,46-,47+,48+,49+,50-,52-,53+,54+,55-,59-/m1/s1
C59H97BrO121078.29832100
9226614

Double-bond stereo

10 of 11 defined stereocentres - 10/11 defined

Non-standard isotope
InChI=1/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3/b26-25-,40-34+,42-29-,43-33+,51-39+/t45-,46-,47+,48?,49+,50-,52-,53+,54+,55-,59-/m1/s1/i2+1,3+1,4+1,6+1,7+1,8+1,9+1,10+1,25+1,26+1,27+1,29+1,30+1,31+1,32+1,33+1,34+1,35+1,36+1,37+1,38+1,39+1,40+1,41+1,42+1,43+1,44+1,45+1,46+1,47+1,48+1,49+1,50+1,51+1,52+1,53+1,54+1,55+1,57+1,58+1,59+1
C1813C41H97BrO121118.99712100
29213139

Double-bond stereo

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3/b26-25+,40-34+,42-29+,43-33+,51-39+/t45-,46-,47+,48+,49+,50-,52-,53+,54+,55-,59-/m1/s1
C59H97BrO121078.29832200

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