UCSF

ZINC01673034

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

CAS Numbers: 4/7/5794 12:00:00 AM , 5794-03-6 , 5794-04-7 , 79-92-5

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) 3.33 2.28 -0.47 0 0 0 0 136.238 0

Vendor Notes

Note Type Comments Provided By
BP [°C] 159 - 160 Acros Organics
Boiling_Point 159-160? Alfa-Aesar
Boiling_Point 159-160° Alfa-Aesar
Mp [°C] 36 - 38 Acros Organics
MP 46 TCI
Melting_Point ca 35? Alfa-Aesar
Melting_Point ca 35° Alfa-Aesar
PUBCHEM_PATENT_ID EP0956859A1; US4103032; US5124156; US5506301; US5800897; US5891697; US6004969; US6162459; WO1998017290A1; WO1999015624A1; WO1999056567A1 IBM Patent Data
Patent Database Links EP1990639; US2007184133; US2007224128; US2007258894; US7288515; WO2007103474 ChEBI
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; XI: Irritant; N: Dangerous for the environment Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H410: Very toxic to aquatic life with long lasting effects; H400: Very toxic to aquatic life; H228: Flammable solid Acros Organics
UniProt Database Links LALIM_LAVAN; PT1_PINTA; TPS3_SOLLC; TPSD6_ABIGR ChEBI
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R36/37/38: Irritating to eyes, respiratory system and skin.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S29: Do not empty into drains.; S37/39: Wear suitable gloves and eye/face protection.; S57: Use appr Acros Organics

Activity (Go SEA)

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

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