Standard Compound Records

Database Entry: cq_03557

2D-Structure

3D-Structure

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Basic Information

Name:2-Aminobenzenesulfonate;2-Aminobenzenesulfonic acid;o-Aminobenzenesulfonic acid;Orthanilic acid
Synonyms:2-Aminobenzenesulfonate;2-Aminobenzenesulfonic acid;o-Aminobenzenesulfonic acid;Orthanilic acid;1-Aminobenzene-2-sulfonic acid;2-Aminobenzenesulphonic acid;2-Sulfanilic acid;88-21-1;AI3-52212;Aniline-2-sulfonic acid;Aniline-o-sulfonic acid;Aniline-o-sulphonic acid;Anilino-2-sulfonic acid;Anilino-o-sulfonic acid;Anilino-o-sulphonic acid;Benzenesulfonic acid, 2-amino-;Benzenesulfonic acid, o-amino-;CCRIS 4575;EINECS 201-810-9;NSC 147;O-ANILINESULFONIC ACID;o-Aminophenylsulfonic acid;o-Sulfanilic acid;2-aminobenzenesulfonic acid;orthanilate;2-aminobenzenesulphonate
Molecular Weight:173.18968
Formula:C6H7NO3S
CAS:88-21-1
Isomeric SMILES:C1=CC=C(C(=C1)N)S(=O)(=O)O
Canonical SMILES:C1=CC=C(C(=C1)N)S(=O)(=O)O
InChI:InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
Experimental Water Solubility:1.06E+004 mg/L [STEPHEN,H & STEPHEN,T (1963)]
Predicted Water Solubility:12.55 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.08 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06333
PubChem SID:149935
PubChem CID:6926
ChemIDplus:000088211
CHEBI:15942
HMDB:
PDB Component ID:
MetaCyc ID:|2-AMINOBENZENESULFONATE|
UM-BBD ID:|c0245|
BMRB ID:|orthanilic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00776 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121013,14,411133.5N_AN_AN_A
2C3131112,15,522120.0N_AN_AN_A
3C3141212,16,633117.5N_AN_AN_A
4C3151313,17,744129.0N_AN_AN_A
5C4161414,17,1155135.5N_AN_AN_A
6C4171515,16,1866134.5N_AN_AN_A
7N11916,2,377N_AN_AN_AN_A
8O10818,188N_AN_AN_AN_A
9O871898N_AN_AN_AN_A
10O9718108N_AN_AN_AN_A
11S181617,10,8,91111N_AN_AN_AN_A
12H4312N_AN_A7.01N_AN_AN_A
13H5413N_AN_A6.9N_AN_AN_A
14H6514N_AN_A6.74N_AN_AN_A
15H7615N_AN_A7.68N_AN_AN_A
16H2211N_AN_A5.85N_AN_AN_A
17H3211N_AN_A5.85N_AN_AN_A
18H1110N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:173.014663786
C13N14 Mass data:179.034792813
C12N15 Mass data:174.011698679
C13N15 Mass data:180.031827706

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: