Standard Compound Records

Database Entry: cq_03734

2D-Structure

3D-Structure

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Basic Information

Name:Cyanuric acid
Synonyms:Cyanuric acid;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;1,3,5-triazinane-2,4,6-trione;cyanurate;sym-triazine-2,4,6-triol;triazinetriol;triazine-2,4,6(1H,3H,5H)-trione;triazine-2,4,6-triol;1,3,5-triazine-2,4,6-triol;triazinetrione;trihydroxy-1,3,5-triazine;tricarbimide;Normal cyanuric acid
Molecular Weight:129.07422
Formula:C3H3N3O3
CAS:108-80-5;134016-52-7;2624-17-1;3047-33-4;36452-21-8;40580-20-9;504-19-8
Isomeric SMILES:C1(=O)NC(=O)NC(=O)N1
Canonical SMILES:C1(=O)NC(=O)NC(=O)N1
InChI:InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
Experimental Water Solubility:2000 mg/L [BURAKEVICH,JV (1979)]
Predicted Water Solubility:7.60 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06554
PubChem SID:151068
PubChem CID:7956
ChemIDplus:000108805
CHEBI:17696
HMDB:
PDB Component ID:
MetaCyc ID:|CYANURIC-ACID|
UM-BBD ID:|c0163|
BMRB ID:|cyanuric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00222 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C41047,8,411150.5N_AN_A149.9
2C41147,9,521150.5N_AN_A149.9
3C41248,9,631150.5N_AN_A149.9
4N7310,11,144N_AN_AN_AN_A
5N8310,12,254N_AN_AN_AN_A
6N9311,12,364N_AN_AN_AN_A
7O421077N_AN_AN_AN_A
8O521187N_AN_AN_AN_A
9O621297N_AN_AN_AN_A
10H117N_AN_A9.99N_AN_AN_A
11H218N_AN_A9.99N_AN_AN_A
12H319N_AN_A9.99N_AN_AN_A

Mass Spectra related

C12N14 Mass data:129.017440978
C13N14 Mass data:132.027505492
C12N15 Mass data:132.008545658
C13N15 Mass data:135.018610171

Miscellanea

Order_Status:DONE
Organism:aci; bja; bur; cel; cgb; cta; dcbr; dcin; dfru; dmgr; dncr; dpyo; dre; dtan; dtni; eath; egma; elsa; eru; erw; esof; ezma; hal; hsa; map; mbo; mmu; mtu; nph; pfa; pfo; pha; rba; rno; spa; spb; spz; tbr; tcr; vfi; aau; aav; abo; aha; art; bam; bch; bcn; dame; dbmo; dyli; ecc; ece; eci; ecj; eco; ecp; ecs; emte; fal; gbe; gfo; hwa; jan; ko; nca; net; pde; pen; pna; pol; ptr; reh; rha; rle; rru; rxy; sat; sbo; sdy; sec; sfl; sfx; sgl; sph; spi; spj; spk; spt; ssn; stm; stt; sty; xla; xtr; afer243159; asp62977; bjap224911; bmel29459; cblo203907; cblo291272; ctet212717; daro159087; ddes207559; hinf281310; hsp64091; nmul323848; psyr223283; reut264198; rsol305; vfis312309; xaxo190486; xcam314565; acr; afm; asu; bbt; bra; bvi; bxe; cbd; cfa; ckl; cmi; dcnb; dkwa; dpkn; dsba; dsmi; dspd; ecv; ent; ftw; gga; lre; mbb; mmw; ppf; rsh; rsq; sen; sfv; smd; syr; syx; tan; vei; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: