Mrv1652302102020342D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003800

> <DATABASE_NAME>
chemdb

> <SMILES>
O=CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

> <INCHI_KEY>
SXRSQZLOMIGNAQ-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.328500569502335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedial

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.271146807

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.398588852652598

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.708455628657763

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64356059914952

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
26.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaraldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4844

> <NAME>
Glutaral

> <CAS>
111-30-8

> <SYNONYMS>
1,3-Diformyl propane; 1,3-Diformylpropane; 1,5-Pentanedial; 1,5-Pentanedione; <i>Ginkgo biloba</i> extract; Aldehyd glutarowy; Aldesan; Aldesen; Alhydex; Aqucar; Bactron K31; Cidex; Cidex 7; Coldcide-25 microbiocide; Dioxopentane; Diswart; Gludesin; Glutaclean; Glutaral(usan); Glutaral, INN, USAN; Glutaraldehyd; GLUTARALDEHYDE; Glutaraldehyde; GLUTARALDEHYDE, 25% SOLN; Glutaralum; Glutardialdehyde; Glutarex 28; Glutaric acid dialdehyde; Glutaric aldehyde; Glutaric dialdehyde; Glutarol; Glutarol-1,5-pentanedial; Gluteraldehyde; Glutural; Hospex; Novaruca; Pentane-1,5-dial; pentanedial; Pentanedial, homopolymer; Poly(glutaraldehyde); Polyglutaraldehyde; Potentiated acid glutaraldehyde; Protectol GDA, GT 50; PTD; Relugan GT; Relugan GT 50; Relugan GTW; Sonacide; Sporicidin; Sterihyde; Sterihyde L; Ucarcide; Ucarcide 225; Ucarcide 250; Ucarset; Veruca-sep; Verucasep; Virsal

> <TYPES>
Organic Compound; Aldehyde; Fertilizer; Food Toxin; Metabolite; Preservative; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$