| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 24 | Yes |
Popular Name: Phenolphthalein Phenolphthalein
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 62625-16-5 , 77-09-8 , [77-09-8]
1(3H)-isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-
3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone
3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one
3,3-Bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one
3,3-Bis(4-hydroxyphenyl)phthalide
3,3-Bis(4-hydroxyphenyl)phthalide; 77-09-8; C14286; Phenolphthalein
3,3-Bis(p-hydroxyphenyl)phthalide
3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one
77-09-8; D05456; Modane (TN); Phenolphthalein (INN)
Alpha-di(p-hydroxyphenyl)phthalide
Phenolphthalein (0.04% in ca. 40% Ethanol) [for pH Determination]
Phenolphthalein (0.1% in ca. 90% Ethanol) [for Titration]
Phenolphthalein (1% in ca. 85% Ethanol) [for Titration]
Phenolphthalein disulfate tripotassium salt hydrate
Phenolphthalein disulfate tripotassium salt hydrate, 99%
Phenolphthalein, 98.5%, pure, Indicator grade
| 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) | 3.84 | 5.89 | -14.88 | 2 | 4 | 0 | 67 | 318.328 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 258 - 263 | Acros Organics |
| Melting_Point | 258-262? | Alfa-Aesar |
| Melting_Point | 258-262° | Alfa-Aesar |
| MP | 261 - 263 | Enamine Building Blocks |
| MP | 261...263 | Enamine Building Blocks |
| MP | 262 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 9.92e-03 g/l | DrugBank-withdrawn |
| purity | 95 | Enamine Building Blocks |
| mechanism | Alters electrolyte-secretion | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Alters water-secretion | IBScreen Bioactives |
| Therapy | cathartic | SMDC Pharmakon |
| therap | cathartic, laxative | MicroSource Spectrum |
| mechanism | Direct action on intestinal mucosa | IBScreen Bioactives |
| H phrase | H350: May cause cancer | Acros Organics |
| H phrase | H350: May cause cancer; H341: Suspected of causing genetic defects; H361f: Suspected of damaging fertility | Acros Organics |
| biological_use | Laxatives | IBScreen Bioactives |
| P phrase | P201: Obtain special instructions before use | Acros Organics |
| P phrase | P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P281: Use personal protective equipment as required | Acros Organics |
| R phrase | R45: May cause cancer. | Acros Organics |
| R phrase | R45: May cause cancer.; R62: Possible risk of impaired fertility.; R68: Possible risks of irreversible effects. | Acros Organics |
| mechanism | Requires bile for activity | IBScreen Bioactives |
| S phrase | S53: Avoid exposure - obtain special instructions before use. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| mechanism | Stimulates myenteric-plexus | IBScreen Bioactives |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1200 | 0.35 | Binding ≤ 10μM |
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 1400 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY_ECOLI | P0A884 | Thymidylate Synthase, Ecoli | 4700 | 0.31 | Binding ≤ 10μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 1200 | 0.35 | Binding ≤ 10μM |
| TYSY_LACCA | P00469 | Thymidylate Synthase, Lacca | 4700 | 0.31 | Binding ≤ 10μM |
| TYSY_ENTFA | Q834R3 | Thymidylate Synthase, Entfa | 1400 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Pyrimidine biosynthesis |
