Mrv0541 02071409542D          

 14 14  0  0  0  0            999 V2000
   -0.4049    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.3300    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3096   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0240    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.9103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    1.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
> <ID>
CHEBI:17440

> <NAME>
4-nitrophenyl phosphate

> <DEFINITION>
An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12035; CHEBI:20458; CHEBI:40049; CHEBI:1915

> <SYNONYM>
phosphoric acid, mono(p-nitrophenyl) ester; phosphoric acid, mono(4-nitrophenyl) ester; p-nitrophenyl phosphate; p-nitrophenyl dihydrogen phosphate; nitrophenylphosphate; 4-NITROPHENYL PHOSPHATE; 4-Nitrophenyl phosphate

> <IUPAC_NAME>
4-nitrophenyl dihydrogen phosphate

> <FORMULA>
C6H6NO6P; C6H6NO6P

> <MASS>
219.08870

> <MONOISOTOPIC_MASS>
218.99327

> <CHARGE>
0

> <SMILES>
OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

> <INCHIKEY>
XZKIHKMTEMTJQX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
330-13-2

> <REAXYS_REGISTRY_NUMBER>
1578142

> <CHEMIDPLUS>
330-13-2

> <DRUGBANK_ACCESSION>
DB04214

> <KEGG_COMPOUND_ACCESSION>
C03360

> <METACYC_ACCESSION>
CPD-194

> <PDBECHEM_ACCESSION>
4NP

> <WIKIPEDIA_ACCESSION>
Para-Nitrophenylphosphate

> <PUBMED_CITATION>
23305417

$$$$