Molecule:100933: Difference between revisions
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molecule
auto-generated Tag: Reverted |
auto-generated Tag: Manual revert |
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|moleculeKey=QZZSAWGVHXXMID-UHFFFAOYSA-N | |moleculeKey=QZZSAWGVHXXMID-UHFFFAOYSA-N | ||
|molOrRxn= | |molOrRxn= | ||
RDKit 2D | |||
0 0 0 0 0 0 0 0 0 | 0 0 0 0 0 0 0 0 0 0999 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS 22 24 0 0 0 | M V30 COUNTS 22 24 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 C | M V30 1 C 4.13485 -3.75007 0 0 | ||
M V30 2 C 5. | M V30 2 C 5.86515 -3.74959 0 0 | ||
M V30 3 C | M V30 3 C 5.00164 -3.24997 0 0 | ||
M V30 4 C 5. | M V30 4 C 5.86515 -4.75053 0 0 | ||
M V30 5 C | M V30 5 C 4.13485 -4.75502 0 0 | ||
M V30 6 C | M V30 6 C 5.00382 -5.25003 0 0 | ||
M V30 7 C 6. | M V30 7 C 6.73201 -5.25103 0 0 | ||
M V30 8 C 7. | M V30 8 C 7.59886 -4.75058 0 0 | ||
M V30 9 C 7. | M V30 9 C 7.59886 -3.74963 0 0 | ||
M V30 10 C 6. | M V30 10 C 6.73201 -3.24914 0 0 | ||
M V30 11 O 6. | M V30 11 O 6.73202 -2.24914 0 0 | ||
M V30 12 O 6. | M V30 12 O 6.73201 -6.25103 0 0 | ||
M V30 13 C | M V30 13 C 8.46336 -3.25126 0 0 | ||
M V30 14 C | M V30 14 C 9.33054 -3.75159 0 0 | ||
M V30 15 C | M V30 15 C 8.46951 -5.25291 0 0 | ||
M V30 16 C | M V30 16 C 9.33274 -4.7475 0 0 | ||
M V30 17 N | M V30 17 N 8.46353 -2.25126 0 0 | ||
M V30 18 S | M V30 18 S 10.1959 -3.25051 0 0 | ||
M V30 19 O | M V30 19 O 9.44425 -1.95242 0 0 | ||
M V30 20 O | M V30 20 O 11.494 -2.49886 0 0 | ||
M V30 21 O 10. | M V30 21 O 10.9475 -4.5486 0 0 | ||
M V30 22 Br | M V30 22 Br 8.4727 -6.25291 0 0 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
M V30 1 | M V30 1 4 3 1 | ||
M V30 2 | M V30 2 4 4 2 | ||
M V30 3 | M V30 3 4 1 5 | ||
M V30 4 | M V30 4 4 2 3 | ||
M V30 5 | M V30 5 4 5 6 | ||
M V30 6 | M V30 6 4 6 4 | ||
M V30 7 1 4 7 | M V30 7 1 4 7 | ||
M V30 8 1 7 8 | M V30 8 1 7 8 | ||
M V30 9 | M V30 9 4 8 9 | ||
M V30 10 1 9 10 | M V30 10 1 9 10 | ||
M V30 11 1 10 2 | M V30 11 1 10 2 | ||
M V30 12 2 10 11 | M V30 12 2 10 11 | ||
M V30 13 2 7 12 | M V30 13 2 7 12 | ||
M V30 14 | M V30 14 4 14 13 | ||
M V30 15 | M V30 15 4 8 15 | ||
M V30 16 | M V30 16 4 13 9 | ||
M V30 17 | M V30 17 4 15 16 | ||
M V30 18 | M V30 18 4 16 14 | ||
M V30 19 1 13 17 | M V30 19 1 13 17 | ||
M V30 20 2 18 19 | M V30 20 2 18 19 | ||
| Line 70: | Line 70: | ||
M END | M END | ||
|smiles= | |smiles=Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O | ||
|inchi=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21) | |inchi=InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21) | ||
|inchikey=QZZSAWGVHXXMID-UHFFFAOYSA-N | |inchikey=QZZSAWGVHXXMID-UHFFFAOYSA-N | ||
|width=200 | |width=200 | ||
Latest revision as of 16:18, 10 March 2025
| Properties | |
|---|---|
| CID | 22628 |
| CAS | 116-81-4 |
| IUPAC-Name | 1-azanyl-4-bromanyl-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid |
| Abbreviation | n/a |
| Trivialname | Bromaminic acid |
| Exact mass | 380.93066 |
| Molecular formula | C14H8BrNO5S |
| LogP | n/a |
| Has vendors | true |
| Molecular role | n/a |
| Synonyms | Bromaminic acid, Bromamine acid, 1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, 1-Amino-4-Bromoanthraquinone-2-Sulphonic Acid, Alizarine Cyanol Grey G, 1-Amino-4-bromo-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid, 2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo-, 1-AMINO-4-BROMOANTHRAQUINONE-2-SULFONIC ACID, 1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid, SBZ7FUN4BK |
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Belongs to molecule collection: Molecule collection 100929
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