Standard Compound Records

Database Entry: cq_07985

2D-Structure

3D-Structure

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Basic Information

Name:Salicylhydroxamic acid
Synonyms:Salicylhydroxamic acid;2-Hydroxybenzhydroxamic acid;2-Hydroxybenzohydroxamic acid;89-73-6;Benzamide, N,2-dihydroxy- (9CI);EINECS 201-934-3;N,2-Dihydroxybenzamide;NSC 193440;NSC 5088;O-Hydroxybenzohydroxamic acid;SHA;Salicylohydroxamic acid;Salicylohydroximic acid;2-hydroxybenzenecarbohydroxamic acid;N,2-dihydroxybenzamide;N,2-dihydroxybenzenecarboximidic acid;SHAM
Molecular Weight:153.13538
Formula:C7H7NO3
CAS:89-73-6
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)NO)O
Canonical SMILES:C1=CC=C(C(=C1)C(=O)NO)O
InChI:InChI=1/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
Experimental Water Solubility:
Predicted Water Solubility:1.47E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.91 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11343
PubChem SID:208735
PubChem CID:66644
ChemIDplus:000089736
CHEBI:
HMDB:
PDB Component ID:|SHA|
MetaCyc ID:|CPD-6543|
UM-BBD ID:
BMRB ID:|salicylhydroxamic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00782 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141413,16,511121.5N_AN_A118.5
2C3131314,15,422133.5N_AN_A133.2
3C3161614,18,733129.0N_AN_A126.8
4C3151513,17,644116.0N_AN_A117.3
5C4181816,17,1255120.0N_AN_A113.5
6C4171715,18,1066159.5N_AN_A159.9
7C4121218,11,877163.0N_AN_A166.7
8N111112,9,388N_AN_AN_AN_A
9O101017,299N_AN_AN_AN_A
10O9911,11111N_AN_AN_AN_A
11O88121010N_AN_AN_AN_A
12H5514N_AN_A7.01N_AN_AN_A
13H4413N_AN_A7.43N_AN_AN_A
14H7716N_AN_A7.89N_AN_AN_A
15H6615N_AN_A6.95N_AN_AN_A
16H3311N_AN_A8.0N_AN_AN_A
17H2210N_AN_A9.83N_AN_AN_A
18H119N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:153.042593096
C13N14 Mass data:160.066076961
C12N15 Mass data:154.039627989
C13N15 Mass data:161.063111854

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:
Comments: