| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 13 | No |
Popular Name: 1-Chloro-2,4-dinitrobenzene 1-Chloro-2,4-dinitrobenzene
1-Chloro-2,4-dinitrobenzene, 98%
1-Chloro-2,4-dinitrobenzene, 99%
1-Chloro-2,4-dinitrobenzene; 97-00-7; C14397; Dinitrochlorobenzene
1-CHLORO-24-DINITROBENZENE; 1-chloro-2,4-dinitrobenzene; CDNB
3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanoic acid
3-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)propanoic acid
| 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) | 2.46 | 6.3 | -7.86 | 0 | 6 | 0 | 92 | 202.553 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Boiling_Point | 314-316? | Alfa-Aesar |
| Boiling_Point | 314-316° | Alfa-Aesar |
| BP [°C] | 315 | Acros Organics |
| Mp [°C] | 48 - 53 | Acros Organics |
| Melting_Point | 48-52? | Alfa-Aesar |
| Melting_Point | 48-52° | Alfa-Aesar |
| MP | 49 - 52 | Enamine Building Blocks |
| MP | 49...52 | Enamine Building Blocks |
| MP | 52 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 99% | Fluorochem |
| UniProt Database Links | AB2C_ARATH; AB3C_ARATH; AB4C_ARATH; GLRX1_YEAST; GLRX2_YEAST; GSTA_ECOLI; GSTF2_ARATH; GSTF4_MAIZE; GSTF8_ARATH; GSTF9_ARATH; GSTFA_ARATH; GSTK1_HUMAN; GSTM3_HUMAN; GSTM4_HUMAN; GSTO1_HUMAN; GSTP1_MOUSE; GSTP1_XENLA; GSTP2_MOUSE; GSTT1_ARATH; GSTT1_DROME | ChEBI |
| H phrase | H311: Toxic in contact with skin | Acros Organics |
| H phrase | H311: Toxic in contact with skin; H301: Toxic if swallowed; H410: Very toxic to aquatic life with long lasting effects; H331: Toxic if inhaled; H373: May cause damage to organs through prolonged or repeated exposure | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; 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: G | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R33: Danger of cumulative effects.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| Reactome Database Links | REACT_15434; REACT_15531; REACT_6854 | ChEBI |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water. | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S60: This mater | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156-4-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other | Other | 1400 | 0.63 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1400 | 0.63 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Glutathione conjugation |
