COMPOUND: C11159
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Entry
C11159 Compound
Name
Tiron;
1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt
Formula
C6H4O8S2. 2Na
Exact mass
313.9143
Mol weight
314.2007
Structure
Mol file
KCF file
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CAS:
149-45-1
PubChem:
13341
ChEBI:
9607
NIKKAJI:
J5.849A
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KCF data
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ATOM 18
1 C8x C 24.9704 -20.5012
2 C8y C 24.9704 -21.9023
3 C8y C 26.1805 -22.6063
4 C8y C 27.3904 -21.9023
5 C8x C 27.3904 -20.5012
6 C8y C 26.1805 -19.8043
7 O1a O 23.7524 -22.5994
8 O1a O 26.1671 -24.0072
9 S4a S 26.1671 -18.4034
10 S4a S 28.5959 -22.6063
11 O1d O 26.1602 -17.0024 #-
12 O1d O 27.5680 -18.4034
13 O1d O 24.7661 -18.4034
14 O1d O 29.2436 -21.3602
15 O1d O 28.0186 -23.8804
16 O1d O 29.8420 -23.2399 #-
17 Z Na 29.9513 -17.3209 #+
18 Z Na 32.3693 -22.6908 #+
BOND 16
1 3 8 1
2 6 9 1
3 1 2 2
4 4 10 1
5 2 3 1
6 9 11 1
7 3 4 2
8 9 12 2
9 4 5 1
10 9 13 2
11 5 6 2
12 10 14 2
13 6 1 1
14 10 15 2
15 10 16 1
16 2 7 1
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