| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 10 | No |
Popular Name: 4-Nitrotoluene 4-Nitrotoluene
1-Methyl-4-nitrobenzene; 4-Nitrotoluene; 99-99-0; C14394
4-(1,1,2,2-Tetrafluoroethoxy)Nitrobenzene [28202-32-6]
4-Nitrobenzenesulfonyl Fluoride [349-96-2]
Benzenamine, ar-nitro-; LS-182236; Nitroaniline
| 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) | 2.35 | 5.88 | -6.53 | 0 | 3 | 0 | 46 | 137.138 | 1 | ↓ |
| Hi High (pH 8-9.5) | 2.23 | 6.53 | -100.42 | 7 | 9 | 2 | 135 | 485.539 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 238 | Acros Organics |
| Boiling_Point | 238-239? | Alfa-Aesar |
| Boiling_Point | 238-239° | Alfa-Aesar |
| BP | 239-239° | Oakwood Chemical |
| Melting_Point | 50-54? | Alfa-Aesar |
| Melting_Point | 50-54° | Alfa-Aesar |
| Mp [°C] | 51 - 54 | Acros Organics |
| MP | 51-53° | Oakwood Chemical |
| MP | 52 - 54 | Enamine Building Blocks |
| MP | 52...54 | Enamine Building Blocks |
| MP | 53 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| UniProt Database Links | EHF_BOVIN; EHF_HUMAN; EHF_MOUSE; EHF_PANPA; EHF_PANTR; ELF3_HUMAN; ELF3_MOUSE; ELF3_RAT; ELF5_BOVIN; ELF5_HUMAN; ELF5_MOUSE; ELG_DROME; ERG_CHICK; ERG_HUMAN; ERG_MOUSE; ETS1A_CHICK; ETS1A_XENLA; ETS1B_CHICK; ETS1_HUMAN; ETS1_MOUSE; ETS1_RAT; ETS2A_XENLA | ChEBI |
| H phrase | H373: May cause damage to organs through prolonged or repeated exposure | Acros Organics |
| H phrase | H373: May cause damage to organs through prolonged or repeated exposure; H311: Toxic in contact with skin; H331: Toxic if inhaled; H301: Toxic if swallowed; H411: Toxic to aquatic life with long lasting effects | 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.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| 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.; S37: Wear suitable gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S61: Avoid release to the environment. Ref | 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 |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 4900 | 0.74 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 100 | 0.98 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 100 | 0.98 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
