UCSF

ZINC00000602

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: Phenacetin Phenacetin

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 62-44-2 , 67-42-5

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) 1.59 3.6 -9.37 1 3 0 38 179.219 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.278 Bitter DB
ALOGPS_SOLUBILITY 1.78e+00 g/l DrugBank-withdrawn
BP 132 / 4 TCI
Mp [°C] 133 - 138 Acros Organics
Melting_Point 134-136? Alfa-Aesar
Melting_Point 134-136° Alfa-Aesar
MP 136 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
UniProt Database Links AAAD_HUMAN; CP1A2_HUMAN; CP2A6_HUMAN; CP2AA_RABIT; CP2AB_RABIT; CP2AD_HUMAN ChEBI
Therapy analgesic, antipyretic SMDC Iconix
Target COX Selleck Chemicals
PUBCHEM_PATENT_ID EP0913161A2 IBM Patent Data
Patent Database Links EP1935410; EP1938803; EP1952819; US2002082266; US2003109520; US2004142904; US2005222194; US2006258721; US2007197661; US2007202208; US2007203079; US2007237820; US2007248555; US2008233606; WO2006016143; WO2007098128; WO2007101005; WO2007129178; WO2008116308 ChEBI
H phrase H350: May cause cancer Acros Organics
H phrase H350: May cause cancer; H302: Harmful if swallowed Acros Organics
P phrase P201: Obtain special instructions before use Acros Organics
P phrase P264: Wash face, hands and any exposed skin thoroughly after handling; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P201: Obtain special instructions before use Acros Organics
R phrase R45: May cause cancer. Acros Organics
R phrase R45: May cause cancer.; R22: Harmful if swallowed. Acros Organics
S phrase S53: Avoid exposure - obtain special instructions before use. Acros Organics
S phrase S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics

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Rings

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

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