UCSF

ZINC00001307

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 10 No

Popular Name: 1,2-Dimethyl-5-nitroimidazole 1,2-Dimethyl-5-nitroimidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 551-92-8 , [25332-20-1] , [551-92-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.16 5.1 -7.75 0 5 0 64 141.13 1 ↓
Mid Mid (pH 6-8) 0.16 5.56 -38.4 1 5 1 65 142.138 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 136 - 138 Enamine Building Blocks
Melting_Point 136-138? Alfa-Aesar
Melting_Point 136-138° Alfa-Aesar
MP 136...138 Enamine Building Blocks
Mp [°C] 139 - 140 Acros Organics
MP 140 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H341: Suspected of causing genetic defects Acros Organics
H phrase H341: Suspected of causing genetic defects; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation 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; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R68: Possible risks of irreversible effects. 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID WO2000064864A1 IBM Patent Data
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 708 0.86 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50467 Z50467 Trichomonas Vaginalis 708 0.86 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.