COMPOUND: C15362
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Entry
C15362 Compound
Name
4-Nitroestrone;
3-Hydroxy-4-nitroestra-1,3,5(10)-trien-17-one
Formula
C18H21NO4
Exact mass
315.1471
Mol weight
315.3636
Structure
Mol file
KCF file
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Other DBs
PubChem:
17396359
ChEBI:
79864
NIKKAJI:
J456.532K
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KCF data
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ATOM 23
1 C1y C 28.2332 -19.3833
2 C1y C 27.0605 -20.0568
3 C1z C 28.2391 -18.0365
4 C1x C 30.5609 -19.4126
5 C1y C 25.8936 -19.3660
6 C1x C 27.0605 -21.4096
7 C1x C 27.0837 -17.3512
8 C5x C 29.4178 -17.3745
9 C1a C 28.2332 -16.6836
10 C1x C 30.5790 -18.0653
11 C8y C 24.7150 -20.0453
12 C1x C 25.8354 -18.0188
13 C1x C 25.8818 -22.0774
14 C8y C 24.7092 -21.3980
15 C8x C 23.5421 -19.3660
16 C8y C 23.5421 -22.0715
17 C8x C 22.3057 -20.0453
18 C8y C 22.2995 -21.3980
19 O5x O 29.3656 -15.9605
20 O1a O 21.1084 -22.1039
21 N2b N 23.5602 -23.4494 #+
22 O3a O 24.8044 -24.1465 #-
23 O3a O 22.3789 -24.1524
BOND 26
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 11 14 2
14 11 15 1
15 14 16 1
16 15 17 2
17 16 18 2
18 7 12 1
19 8 10 1
20 13 14 1
21 17 18 1
22 8 19 2
23 18 20 1
24 16 21 1
25 21 22 1
26 21 23 2
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