| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 10 | No |
Popular Name: Benzenephosphonic acid Benzenephosphonic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1571-33-1 , 25148-85-0
4762-50-9; nsc52927; phenylphosphonic acid compound with aniline (1:1)
CPD0-1078; PhPn; benzenephosphonic acid; phenylphosphonate; phenylphosphonic acid
Cyclohexylamine, phenylphosphite (salt); Cyclohexylammonium phenylphosphite; LS-57671
Furfurylamine, phenylphosphite (salt); Furfurylammonium phenylphosphite; LS-70650; NSC 220245
| 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) | 0.75 | 2.76 | -133.29 | 0 | 3 | -2 | 63 | 156.077 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.75 | 1.65 | -44.12 | 1 | 3 | -1 | 60 | 157.085 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 158 - 165 | Acros Organics |
| Melting_Point | 160-162? | Alfa-Aesar |
| Melting_Point | 160-162° | Alfa-Aesar |
| MP | 163 | TCI |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage; H302: Harmful if swallowed; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2-7-E | Carbonic Anhydrase II (cluster #7 Of 15), Eukaryotic | Eukaryotes | 99 | 0.98 | Binding ≤ 10μM |
| CAH4-8-E | Carbonic Anhydrase IV (cluster #8 Of 16), Eukaryotic | Eukaryotes | 5400 | 0.74 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 99 | 0.98 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 99 | 0.98 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 5400 | 0.74 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
