7956
  -OEChem-02210610472D

 12 12  0     0  0  0  0  0  0999 V2000
    3.7321   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQwAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAAAAAAABgAAAAAAEAAAAAAAAAEAAAAAwAIAAAAIAAAAEAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5-triazinane-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,5-triazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1,3,5-triazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,5-triazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5-triazinane-2,4,6-trione

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H

> <PUBCHEM_CACTVS_XLOGP>
-1.347

> <PUBCHEM_OPENEYE_MF>
C3H3N3O3

> <PUBCHEM_OPENEYE_MW>
129.074

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=O)NC(=O)NC(=O)N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=O)NC(=O)NC(=O)N1

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_SUBSTANCE_ID>
151068

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000108805

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione
108-80-5
134016-52-7
2,4,6-Trihydroxy-1,3,5-triazine
2624-17-1
3047-33-4
36452-21-8
40580-20-9
504-19-8
AI3-26483
CCRIS 5895
CP 4789
CYANURIC ACID
Caswell No. 862
Cyanuric acid (VAN)
EINECS 203-618-0
EPA Pesticide Chemical Code 081402
HSDB 2818
Isocyanurate acid
Isocyanuric acid
Kyselina kyanurova [Czech]
NSC 6284
Pseudocyanuric acid
Tricyanic acid
Trihydroxycyanidine
Trihydroxytriazine
s-2,4,6-Triazinetriol
s-Cyanuric acid
s-Triazine-2,4,6(1H,3H,5H)-trione
s-Triazine-2,4,6(1H,3H,5H)-trione (8CI)
s-Triazine-2,4,6-triol
s-Triazinetriol
sym-Triazinetriol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-80-5
134016-52-7
2624-17-1
3047-33-4
36452-21-8
40580-20-9
504-19-8

> <PUBCHEM_XREF_EXT_ID>
000108805

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000108805

> <PUBCHEM_CID_ASSOCIATIONS>
7956  1

> <PUBCHEM_BONDANNOTATIONS>
4  7  8
4  8  8
5  7  8
5  9  8
6  8  8
6  9  8

$$$$