COMPOUND: C19370
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Entry
C19370 Compound
Name
CI Acid Orange 3;
C.I. Acid Orange 3;
2-Anilino-5-(2,4-dinitroanilino)-benzenesulfonic acid
Formula
C18H13N4O7S. Na
Exact mass
452.0403
Mol weight
452.3732
Structure
Mol file
KCF file
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Other DBs
CAS:
6373-74-6
PubChem:
124490042
ChEBI:
82425
KCF data
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ATOM 31
1 C8x C 10.9200 -18.2000
2 C8x C 10.9200 -19.6000
3 C8x C 12.1324 -20.3000
4 C8x C 13.3449 -19.6000
5 C8y C 13.3449 -18.2000
6 C8x C 12.1324 -17.5000
7 N1b N 14.5824 -17.5000
8 C8y C 15.7949 -18.2000
9 C8x C 15.7949 -19.5998
10 C8x C 17.0073 -20.2998
11 C8y C 18.2197 -19.5998
12 C8x C 18.2197 -18.2000
13 C8y C 17.0073 -17.5000
14 S4a S 17.0073 -16.1000
15 O1d O 17.0073 -14.7000 #-
16 O1d O 18.4073 -16.1000
17 O1d O 15.6073 -16.1000
18 N1b N 19.4124 -20.3000
19 C8y C 20.6249 -19.6000
20 C8y C 21.8560 -20.3110
21 C8x C 23.0685 -19.6112
22 C8y C 23.0687 -18.2112
23 C8x C 21.8376 -17.5002
24 C8x C 20.6251 -18.2000
25 N2b N 24.3095 -17.4949 #+
26 O3a O 25.5094 -18.1879 #-
27 O3a O 24.3095 -16.1001
28 N2b N 21.8557 -21.6999 #+
29 O3a O 20.6313 -22.4065
30 O3a O 23.0562 -22.3934 #-
31 Z Na 19.1800 -14.3500 #+
BOND 32
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 8 13 1
15 13 14 1
16 14 15 1
17 14 16 2
18 14 17 2
19 11 18 1
20 18 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 22 23 1
25 23 24 2
26 19 24 1
27 22 25 1
28 25 26 1
29 25 27 2
30 20 28 1
31 28 29 2
32 28 30 1
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Chemical substance (3)
PubChem (1)
ChEBI (1)
HSDB (1)
All databases (3)
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