UCSF

ZINC04520858

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 6th, 2005 10 Yes

Popular Name: 5,6,7,8-tetrahydroisoquinoline 5,6,7,8-tetrahydroisoquinoline

Find On: PubMed — Wikipedia — Google

CAS Number: 36556-06-6

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) 1.88 5.21 -3.79 0 1 0 13 133.194 0 ↓
Lo Low (pH 4.5-6) 1.88 5.49 -29.3 1 1 1 14 134.202 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 77 - 81 (p=1 torr) Acros Organics
BP 81 / 1 TCI
Purity 97% Fluorochem
PUBCHEM_PATENT_ID EP0771196A1; EP0771196B1; EP0774454A1; EP0774455A1; EP0774461A1; EP0878463A1; EP0878463B1; EP1046712A2; US4921955; US5688826; US5717109; US5912248; US5916920; US5958960; US6160009; WO1996007405A1 IBM Patent Data
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with wate Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; 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
Hazard XI: Irritant Acros Organics

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 56 1.02 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 56 1.02 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 56 1.02 Binding ≤ 10μM

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