UCSF

ZINC08214587

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2006 11 No

Popular Name: Diisopropyl Fluorophosphate Diisopropyl Fluorophosphate

Find On: PubMed — Wikipedia — Google

CAS Number: 55-91-4

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) 1.15 2.65 -7.48 0 3 0 35 184.147 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 82 Acros Organics
ALOGPS_SOLUBILITY 6.78e+00 g/l DrugBank-approved
BP [°C] 62 (p=9 torr) Acros Organics
UniProt Database Links AAM_RHOER; CLH0_CHEAL; COGS_HYPLI; CTPA_ACUOB; CUTI1_COLGL; CUTI1_COLKA; CUTI2_COLGL; CUTI2_COLKA; DEGP_ECOLI; DEGQ_ECOLI; DFPA_LOLVU; EST1_PIG; FAEA_ASPNG; GRAB_HUMAN; GSEA_STAEP; HBOH1_RALPI; HBOH_CUPNH; KLK8_MOUSE; LYTD_BACSU; MCPT4_MOUSE; NPRT_GEOSE ChEBI
Patent Database Links EP1671624; EP1867323; US2007265187 ChEBI
H phrase H330: Fatal if inhaled Acros Organics
H phrase H330: Fatal if inhaled; H300: Fatal if swallowed; H310: Fatal in contact with skin Acros Organics
P phrase P201: Obtain special instructions before use Acros Organics
P phrase P201: Obtain special instructions before use; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P361: Remove/Take off immediately all contamina Acros Organics
R phrase R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S1: Keep locked up. Acros Organics
S phrase S1: Keep locked up.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S38: In case of insufficient ventilation, wear suitable respiratory equipment.; S45: Acros Organics
Hazard T+: Very toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-4-E Acetylcholinesterase (cluster #4 Of 12), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
EST1-7-E Carboxylesterase (cluster #7 Of 7), Eukaryotic Eukaryotes 50 0.93 Binding ≤ 10μM
PPGB-1-E Lysosomal Protective Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 120 0.88 Binding ≤ 1μM
EST1_PIG Q29550 Carboxylesterase, Pig 50 0.93 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 120 0.88 Binding ≤ 10μM
EST1_PIG Q29550 Carboxylesterase, Pig 50 0.93 Binding ≤ 10μM
PPGB_HUMAN P10619 Lysosomal Protective Protein, Human 10000 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism
MHC class II antigen presentation
Neurotransmitter Clearance In The Synaptic Cleft
Sialic acid metabolism
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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

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