| Entry |
|
|---|
| Name |
Trinitrotoluene;
2,4,6-Trinitrotoluene
|
|---|
| Formula |
C7H5N3O6
|
|---|
| Exact mass |
227.0178
|
|---|
| Mol weight |
227.1311
|
|---|
| Structure |
|
|---|
| Reaction |
|
|---|
| Pathway |
| map01120 | Microbial metabolism in diverse environments |
|
|---|
| Enzyme |
1.-.-.-
|
|---|
| Brite |
Carcinogens [BR:br08008]
Group 3: Not classifiable as to its carcinogenicity to humans
Compounds
C16391 2,4,6-Trinitrotoluene
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 16
1 C8y C 26.8415 -23.7118
2 C8x C 26.8415 -25.1121
3 C8y C 28.0581 -25.8157
4 C8x C 29.2673 -25.1121
5 C8y C 29.2673 -23.7118
6 C8y C 28.0581 -23.0152
7 C1a C 28.0598 -21.6151
8 N2b N 30.4815 -23.0162 #+
9 N2b N 28.0598 -27.2158 #+
10 O3a O 31.6945 -23.7136
11 O3a O 30.4825 -21.6159 #-
12 O3a O 26.8471 -27.9139
13 O3a O 29.2743 -27.9109 #-
14 N2b N 25.6152 -23.0004 #+
15 O3a O 24.3923 -23.7028
16 O3a O 25.6182 -21.6300 #-
BOND 16
1 6 7 1
2 1 2 2
3 5 8 1
4 2 3 1
5 3 9 1
6 3 4 2
7 8 10 2
8 4 5 1
9 8 11 1
10 5 6 2
11 9 12 2
12 6 1 1
13 9 13 1
14 1 14 1
15 14 15 2
16 14 16 1
|
|---|
