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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 22 results

Search term: BPEQZNMKGFTMQE (Found by InChIKey (skeleton match))
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
28637818

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28?/m1/s1
C28H44O3428.6472171800
7826191

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28-/m1/s1
C28H44O3428.6472141231
32815101

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25?,27-,28-/m1/s1
C28H44O3428.64725800
4473449

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28+/m1/s1
C28H44O3428.64724500
57546563

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined

Non-standard isotope
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28?/m1/s1/i6D3
C28H41D3O3431.66564700
64866679

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11+/t20-,23+,24-,25?,27-,28-/m1/s1
C28H44O3428.64723300
4942873

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23-,24-,25+,27-,28-/m1/s1
C28H44O3428.64723300
9918038

Double-bond stereo

1 of 6 defined stereocentres - 1/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10-,22-11+/t20?,23-,24?,25?,27?,28?/m0/s1
C28H44O3428.64722100
77452019

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined

Non-standard isotope
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10-,22-11+/t20-,23+,24-,25+,27-,28?/m1/s1/i6D3
C28H41D3O3431.66562100
98606687

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23-,24-,25+,27-,28+/m1/s1
C28H44O3428.64721100
107443486

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27+,28?/m0/s1
C28H44O3428.64721100
113062593

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10u,22-11+/t20-,23+,24-,25?,27-,28-/m1/s1
C28H44O3428.64721100
113601380

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25+,27-,28-/m0/s1
C28H44O3428.64721100
114815204

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15u,21-10u,22-11+/t20-,23+,24-,25-,27+,28-/m1/s1
C28H44O3428.64721100
114967353

Double-bond stereo

4 of 6 defined stereocentres - 4/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24-,25?,27-,28?/m1/s1
C28H44O3428.64721100
57426724

Double-bond stereo

3 of 6 defined stereocentres - 3/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11-/t20-,23+,24?,25?,27-,28?/m1/s1
C28H44O3428.64721100
57501745

Double-bond stereo

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10+,22-11+
C28H44O3428.64721100
12

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