Mrv1652307282022152D          

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M  END
> <DATABASE_ID>
CHEM003484

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

> <INCHI_KEY>
FIPWRIJSWJWJAI-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.432151877671615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.104762737333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6411242397254058

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
93.59580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperonyl butoxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4524

> <NAME>
Piperonyl butoxide

> <CAS>
51-03-6

> <SYNONYMS>
(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether, (Butylcarbityl)(6-propylpiperonyl)ether; 1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-; 2-(2-Butoxyethoxy)ethyl 6-propylpiperonyl ether; 5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole; 5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole; 6-Propylpiperonyl butyl diethylene glycol ether; alpha-(2-(2-N-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene; alpha-[2-(2-Butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene; Butyl carbitol 6-propylpiperonyl ether

> <TYPES>
Organic Compound; Pesticide; Ether; Household Toxin; Synthetic Compound

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