| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 15th, 2005 | 15 | Yes |
Popular Name: benzene-1,2,4-tricarboxylic acid benzene-1,2,4-tricarboxylic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 528-44-9 , [528-44-9]
1,2,4-Benzenetricarboxylic acid
1,2,4-Benzenetricarboxylic acid, 98%
| 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) | 0.92 | 6.59 | -197.33 | 0 | 6 | -3 | 120 | 207.117 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 0.92 | 4.6 | -113.44 | 1 | 6 | -2 | 118 | 208.125 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 0.92 | 4.55 | -98 | 1 | 6 | -2 | 118 | 208.125 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 231 | Acros Organics |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | APIChem |
| Melting_Point | ca 231? dec. | Alfa-Aesar |
| Melting_Point | ca 231° dec. | Alfa-Aesar |
| UniProt Database Links | FMO3_BOVIN; FMO3_CANFA; FMO3_HUMAN; FMO3_MACMU; FMO3_MOUSE; FMO3_PANTR; FMO3_RABIT; FMO3_RAT; S22A1_BOVIN; S22A1_HUMAN; S22A1_MOUSE; S22A1_PIG; S22A1_RABIT; S22A1_RAT | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | 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 | XI: Irritant | Acros Organics |
