| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 11 | No |
Popular Name: 2,3,4-Trihydroxybenzaldehyde 2,3,4-Trihydroxybenzaldehyde
Find On: PubMed — Wikipedia — Google
CAS Numbers: 2144-08-3 , 2144/8/3 , 8/3/2144 12:00:00 AM , [2144-08-3]
| 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) | 0.70 | -1.65 | -12.18 | 3 | 4 | 0 | 78 | 154.121 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 159 - 161 | Enamine Building Blocks |
| Mp [°C] | 159 - 162 | Acros Organics |
| MP | 159-161° | Oakwood Chemical |
| Melting_Point | 159-163? | Alfa-Aesar |
| Melting_Point | 159-163° | Alfa-Aesar |
| MP | 159...161 | Enamine Building Blocks |
| MP | 162 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory 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 |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LUXP-1-B | Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial | Bacteria | 4000 | 0.69 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LUXP_VIBHA | P54300 | Autoinducer 2-binding Periplasmic Protein LuxP, Vibha | 4000 | 0.69 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.