UCSF

ZINC02560357

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 Yes

Popular Name: Saccharin Saccharin

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 128-44-9 , 1981/7/2 , 6155-57-3 , 6381-91-5 , 6485-34-3 , 81-07-2 , 82385-42-0 , [29632-82-4] , [6155-57-3] , [81-07-2] , [82385-42-0]

Other Names:

"2,3-Dihydro-3-oxobenzisosulfonazole sodium salt hydrate, 97%"

1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide;1, 2-Benzisothiazolin-3-one 1,1-dioxide;1, 2-Dihydro-2-ketobenzisosulfonazole;1,1-Diox-1,2-benzisothiazol-3-one;1,1-Dioxide-1,2-benzisothiazol-3(2H)-one;1,1-Dioxide-1,2-benzisothiazolin-3-one;1,1-Dioxo-1,2-benzis

1,1-Dioxide-1,2-benzisothiazol-3(2H)-one, calcium salt; 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, calcium salt; 1,2-Benzisothiazolin-3-one, 1,1-dioxide, calcium salt; CCRIS 4226; Calcium 2-benzosulphimide; Calcium o-benzosulfimide; Calcium o-benzosulphim

1,1-Dioxide-1,2-benzisothiazol-3(2H)-one, sodium salt; 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, sodium s alt; 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, sodium salt; 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt; 1,2-Benzisothiazolin-3-one, 1,1-d

1,1-Dioxo-1,2-benzisothiazol-3(2H)-one; 1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one; 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide; 1,2-Benzisothiazolin-3-one 1,1-dioxide; 1,2-Dihydro-2-ketobenzisosulfonazole; 1,2-Dihydro-2-ketobenzisosulphonazole; 2,3-Dihy

1,1-dioxo-1,2-benzothiazol-3-one

1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]-isothiazol-3-one

1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one

1,2-Benzisothiazol-3(2H)-one -1,1-dioxide

1,2-Benzisothiazol-3(2H)-one 1,1-dioxide sodium salt hydrate

1,2-benzisothiazol-3(2H)-one, 1,1-dioxide

1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate; LS-184871; Saccharin sodium salt hydrate; Saccharin, sodium salt hydrate; sodium 3-oxo-3H-1,2-benzisothiazol-2-ide 1,1-dioxide hydrate

1,2-Benzothiazol-3(2H)-one 1,1-dioxide

125

128-44-9; D08500; Hermesetas original (TN); Saccharin sodium

2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

3-oxo-3H-1,2-benzothiazol-2-ide 1,1-dioxide

5-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

6155-57-3; D02192; Saccharin sodium (USP); Saccharin sodium hydrate (JP16); Sodium saccharin dihydrate; Sucaryl (TN)

6381-91-5; Calcium saccharin hydrate; D05781; Saccharin calcium (USP)

Benzo[d]isothiazol-3(2H)-one 1,1-dioxide

Calcium saccharin

Calcium Saccharin USP-23

CPD-5581; Sweeta; benzosulfimide; saccharimide; saccharin; saccharine; saccharinol; saccharinose

DIOXODIHYDROLAMBDA*BENZOISOTHIAZOLON

DIOXODIHYDROLAMBDABENZOISOTHIAZOLON

DNC008189

GARANTOSE

LS-190361

LS-33615

MFCD00005866

MFCD00013092

MFCD00040618

MFCD00137064

MFCD00148975

MFCD00149605

MFCD00151213

MFCD00151214

MFCD00227490

o-Benzoic sulfimide

o-Benzoic sulfimide sodium salt hydrate

o-Benzoic sulfimide sodium salt hydrate, 99%

o-Benzoic sulfimide, 98+%

o-Sulfobenzimide

Saccharin (NF)

Saccharin Calcium (USP)

Saccharin insoluble

Saccharin sodium

Saccharin Sodium (JAN

Saccharin sodium dihydrate

Saccharin sodium hydrate

Saccharin, 98+%

Saccharin, sodium salt hydrate, 99+%

Sodium 3-oxo-3H-benzo[d]isothiazol-2-ide 1,1-dioxide

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.30 -2.72 -47.81 0 4 -1 70 182.18 0 ↓
Ref Reference (pH 7) 0.30 -3.48 -15.16 1 4 0 67 183.188 0 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.48 Bitter DB
MP 226 TCI
MP 226 - 229 Enamine Building Blocks
Mp [°C] 226 - 230 Acros Organics
MP 226-229° Oakwood Chemical
MP 226...229 Enamine Building Blocks
Melting_Point 227-230? Alfa-Aesar
Melting_Point 227-230° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 99% APIChem
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
PUBCHEM_PATENT_ID EP0739349A1; EP0739349B1 IBM Patent Data
UniProt Database Links GNAT3_MOUSE; GUR_GYMSY; TS1R3_MOUSE ChEBI
Warnings IRRITANT Matrix Scientific
Reactome Database Links REACT_21366 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Therapy sweetener SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 40 0.86 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 104 0.81 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 633 0.72 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 5959 0.61 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 935 0.70 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 103 0.82 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 792 0.71 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 7960 0.59 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 736 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 40.3 0.86 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 736 0.72 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 792 0.71 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 104 0.81 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 103 0.82 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 935 0.70 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 633 0.72 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 40.3 0.86 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 792 0.71 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 104 0.81 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 5950 0.61 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5950 0.61 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 103 0.82 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 935 0.70 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 633 0.72 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 7960 0.59 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

Analogs ( Draw Identity 99% 90% 80% 70% )