KEGG   COMPOUND: C19453Help
Entry
C19453                      Compound                               

Name
4,4'-Methylenediphenyl diisocyanate;
Methylenebisphenyl diisocyanate
Formula
C15H10N2O2
Exact mass
250.0742
Mol weight
250.2521
Structure
Mol fileKCF fileDB search
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C19453  4,4'-Methylenediphenyl diisocyanate
BRITE hierarchy
Other DBs
CAS: 101-68-8
PubChem: 124490125
ChEBI: 53218
ChEMBL: CHEMBL1488467
LinkDB All DBs
KCF data Show

ATOM        19
            1   C8x C     9.0300  -17.8500
            2   C8y C     9.0300  -19.2500
            3   C8x C    10.2424  -19.9500
            4   C8x C    11.4549  -19.2500
            5   C8y C    11.4549  -17.8500
            6   C8x C    10.2424  -17.1500
            7   C1b C    12.6924  -17.1500
            8   C8y C    13.9049  -17.8500
            9   C8x C    13.9049  -19.2498
            10  C8x C    15.1173  -19.9498
            11  C8y C    16.3297  -19.2498
            12  C8x C    16.3297  -17.8500
            13  C8x C    15.1173  -17.1500
            14  N2b N     7.8176  -19.9500
            15  N2b N    17.5274  -19.9414
            16  C0  C    18.7398  -20.6414
            17  O0  O    19.9523  -21.3414
            18  C0  C     6.6051  -20.6500
            19  O0  O     5.3927  -21.3500
BOND        20
            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    2  14 1
            16   11  15 1
            17   15  16 2
            18   16  17 2
            19   14  18 2
            20   18  19 2

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