UCSF

ZINC12358605

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 3 No

CAS Number: 1516-08-1

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) 0.06 -1.23 -2.61 1 1 0 20 46.069 0

Vendor Notes

Note Type Comments Provided By
Boiling_Point 79? Alfa-Aesar
Boiling_Point 79° Alfa-Aesar
PUBCHEM_PATENT_ID EP0240024A2; US4740643 IBM Patent Data
Hazard F: Highly flammable Acros Organics
H phrase H225: Highly flammable liquid and vapor Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P240: Ground/Bond container and receiving equipment Acros Organics
R phrase R11: Highly flammable. Acros Organics
S phrase S7: Keep container tightly closed. Acros Organics
S phrase S7: Keep container tightly closed.; S16: Keep away from sources of ignition - No smoking. Acros Organics

Activity (Go SEA)

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

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