KEGG   COMPOUND: C19486
Entry
C19486                      Compound                               
Name
3-Nitrotoluene
Formula
C7H7NO2
Exact mass
137.0477
Mol weight
137.136
Structure
Other DBs
CAS: 99-08-1
PubChem: 124490158
ChEBI: 39931
PDB-CCD: 3NT[PDBj]
KCF data

ATOM        10
            1   C8x C    15.1900  -18.1300
            2   C8x C    15.1900  -19.5300
            3   C8x C    16.4024  -20.2300
            4   C8y C    17.6149  -19.5300
            5   C8x C    17.6149  -18.1300
            6   C8y C    16.4024  -17.4300
            7   C1a C    16.4024  -16.0302
            8   N2b N    18.8460  -20.2410 #+
            9   O3a O    20.1912  -19.5453 #-
            10  O3a O    18.8457  -21.6299
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     4   8 1
            9     8   9 1
            10    8  10 2

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Chemical substance (4)   
   PubChem (1)   
   ChEBI (1)   
   HSDB (1)   
   PDB-CCD (1)   
All databases (4)   

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