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: SNJNNEXFHIDAJU (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24765821

Double-bond stereo

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12-,20-18-/t40-,41-,45+,46?,47-/m1/s1
C48H85N3O15P21006.14715500
34999820

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1
C48H85N3O15P21006.14714400
59697199

Double-bond stereo

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12+,20-18+/t40-,41-,45+,46?,47-/m1/s1
C48H85N3O15P21006.14711100
34999656

Charge

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1
C48H83N3O15P21004.13231100

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