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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 16 results

Search term: KEQFDTJEEQKVLM (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8113312

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1
C19H18ClN5O7S3560.0235666100
10785194

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;
C19H18ClN5O7S3560.02351517240
8091468

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16-;/m1./s1
C19H18ClN5O7S3560.023512700
57463590

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;
C19H18ClN5O7S3560.02358900
30784780

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/t12-,16-;/m1./s1
C19H18ClN5O7S3560.02355400
26943890

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16+;/m1./s1
C19H18ClN5O7S3560.02355100
26469097

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H
C19H18ClN5O7S3560.02354400
65064316

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12?,16-;/m0./s1
C19H18ClN5O7S3560.02354400
82962947

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16?;/m1./s1
C19H18ClN5O7S3560.02351100
110806242

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16?;/m1./s1
C19H18ClN5O7S3560.02351100
113618474

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16-;/m0./s1
C19H18ClN5O7S3560.02351100
128926143

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16+;/m1./s1
C19H18ClN5O7S3560.02351100
29789035

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12-,16?;/m0./s1
C19H18ClN5O7S3560.02351100
58779705

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined

Non-standard isotope
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11-;/t12-,16-;/m1./s1/i1D3;
C19H15D3ClN5O7S3563.0421100
64808953

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C19H17N5O7S3.ClH/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);1H/b23-11+;/t12?,16-;/m1./s1
C19H18ClN5O7S3560.02351100

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