| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 14 | No |
Popular Name: 2,3-Dichloro-1,4-naphthoquinone 2,3-Dichloro-1,4-naphthoquinone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 117-80-6 , [117-80-6]
2,3-dichloro-1,4-dihydronaphthalene-1,4-dione
2,3-Dichloro-1,4-naphthalenedione
2,3-Dichloro-1,4-naphthoquinone, 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) | 2.88 | 6.03 | -5.42 | 0 | 2 | 0 | 34 | 227.046 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 193 - 195 | Enamine Building Blocks |
| Melting_Point | 193-196? subl. | Alfa-Aesar |
| Melting_Point | 193-196° subl. | Alfa-Aesar |
| MP | 193...195 | Enamine Building Blocks |
| Mp [°C] | 194 - 197 | Acros Organics |
| MP | 196 | TCI |
| BP [°C] | 275 (p=2 torr) | Acros Organics |
| Boiling_Point | 275?/2mm | Alfa-Aesar |
| Boiling_Point | 275°/2mm | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H410: Very toxic to aquatic life with long lasting effects | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P273: Avoid release to the environment | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/38: Irritating to eyes and skin.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | 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.; S60: This material and its container must be disposed of as hazardous waste.; S61: Avoid release to the environment. Refer to special instructions / safety | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| I23O1-1-E | Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 280 | 0.66 | Binding ≤ 10μM |
| Q4U254-1-V | Human Rhinovirus A Protease (cluster #1 Of 3), Viral | Viruses | 5300 | 0.53 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| I23O1_HUMAN | P14902 | Indoleamine 2,3-dioxygenase, Human | 280 | 0.66 | Binding ≤ 1μM |
| Q4U254_9ENTO | Q4U254 | Human Rhinovirus A Protease, 9ento | 3900 | 0.54 | Binding ≤ 10μM |
| I23O1_HUMAN | P14902 | Indoleamine 2,3-dioxygenase, Human | 280 | 0.66 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Tryptophan catabolism |
