UCSF

ZINC00155174

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 13 Yes

Popular Name: 4-(4-CHLOROPHENYL)-1,2,3,6-TETRAHYDROPYRIDINE HYDROCHLORIDE 4-(4-CHLOROPHENYL)-1,2,3,6-TETRA…

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CAS Numbers: 30005-58-4 , 51304-61-1

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) 2.41 -0.66 -43.34 2 1 1 17 194.685 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 198 - 200 Enamine Building Blocks
MP 198...200 Enamine Building Blocks
MP 199 - 204 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H351: Suspected of causing cancer; H311: Toxic in contact with skin; H335: May cause respiratory irritation; H331: Toxic if inhaled 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.; R36/37/38: Irritating to eyes, respiratory system and skin.; R40: Limited evidence of a carcinogenic effect. 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.; S38: In case of insufficient ventilation, wear suitable respiratory equipmen Acros Organics
Hazard T: Toxic Acros Organics
PUBCHEM_PATENT_ID US4487774; US4556656 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 50 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 50 0.79 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 50 0.79 Binding ≤ 10μM

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

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