KEGG   COMPOUND: C14394
Entry
C14394                      Compound                               

Name
4-Nitrotoluene;
1-Methyl-4-nitrobenzene
Formula
C7H7NO2
Exact mass
137.0477
Mol weight
137.136
Structure
Other DBs
CAS: 99-99-0
PubChem: 17395394
ChEBI: 35227
ChEMBL: CHEMBL155320
NIKKAJI: J3.999C
KCF data

ATOM        10
            1   C8x C    27.6503  -15.8903
            2   C8x C    27.6503  -17.2903
            3   C8y C    28.8627  -17.9903
            4   C8x C    30.0752  -17.2903
            5   C8x C    30.0752  -15.8903
            6   C8y C    28.8627  -15.1903
            7   C1a C    28.8627  -13.7905
            8   N2b N    28.8627  -19.3902 #+
            9   O3a O    27.6335  -20.1001
            10  O3a O    30.0583  -20.0806 #-
BOND        10
            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     6   7 1
            8     3   8 1
            9     8   9 2
            10    8  10 1

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