UCSF

ZINC01700066

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 10 No

Popular Name: 3-Nitrotoluene 3-Nitrotoluene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1999/8/1 , 99-08-1 , [99-08-1]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 2.32 5.88 -6.76 0 3 0 46 137.138 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 14-16° Oakwood Chemical
Mp [°C] 15 - 16 Acros Organics
BP [°C] 230 - 231 Acros Organics
BP 230-231° Oakwood Chemical
BP 232 TCI
Purity 95% Fluorochem
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H411: Toxic to aquatic life with long lasting effects; H331: Toxic if inhaled; H373: May cause damage to organs through prolonged or repeated exposure; H311: Toxic in contact with skin 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

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 3.98107171 1.18 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 3.98107171 1.18 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Analogs ( Draw Identity 99% 90% 80% 70% )