UCSF

ZINC04203404

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 11 Yes

CAS Numbers: 530-93-8 , [530-93-8]

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) 1.80 6.04 -5.48 0 1 0 17 146.189 0

Vendor Notes

Note Type Comments Provided By
BP [°C] 131 - 133 (p=11 torr) Acros Organics
Mp [°C] 18 Acros Organics
Melting_Point 18? Alfa-Aesar
Melting_Point 18° Alfa-Aesar
BP 240 TCI
Boiling_Point 240? Alfa-Aesar
Boiling_Point 240° Alfa-Aesar
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H332: Harmful if inhaled Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
PUBCHEM_PATENT_ID US5951841 IBM Patent Data
Hazard XI: Irritant Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-1-E Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic Eukaryotes 9705 0.64 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 9700 0.64 ADME/T ≤ 10μM

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