Mrv1652305261923502D          

  5  5  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003649

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2

> <INCHI_KEY>
BRLQWZUYTZBJKN-UHFFFAOYSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.524

> <EXACT_MASS>
92.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.381723948729508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloromethyl)oxirane

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6772814056666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187369150675658

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
20.057

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epichlorohydrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4691

> <NAME>
(Chloromethyl)oxirane

> <CAS>
106-89-8

> <SYNONYMS>
(+/-)-2-(Chloromethyl)oxirane; (+/-)-epichlorohydrin; (chloromethyl)-Oxirane; (chloromethyl)ethylene oxide; (DL)-alpha-epichlorohydrin; (RS)-3-Chloro-1,2-epoxypropane; 1,2-Epoxy-3-chloropropane; 1-Chloro-2,3-epoxy propone; 1-Chloro-2,3-epoxy-Propane; 1-chloro-2,3-epoxypropane; 1-Chloro-2,3-epoxypropane; 2,3-Epoxypropyl chloride; 2-(Chloromethyl)-Oxirane; 2-(Chloromethyl)oxirane; 3-Chloro-1,2-epoxypropane; 3-Chloro-1,2-propylene oxide; 3-Chloro-propylene oxide; 3-Chloropropene-1,2-oxide; 3-Chloropropyl epoxide; 3-Chloropropylene oxide; a-Epichlorohydrin; Allyl chloride oxide; alpha-Epichlorohydrin; Chloro-1,2-epoxypropane; Chloro-1,2-propylene oxide; Chloro-2,3-epoxypropane; Chloromethyloxirane; Chloropropene-1,2-oxide; Chloropropyl epoxide; Chloropropylene; Chloropropylene oxide; DL-a-epichlorohydrin; Epi-chlorohydrin; Epichloorhydrine; Epichlorhydrin; Epichlorhydrine; Epichlorohydrin; Epichlorophydrin; Epoxy-3-chloropropane; Epoxypropyl chloride; gamma-Chloropropylene oxide; Glycerol epichlorhydrin; Glycerol epichlorohydrin; Glycidyl chloride; Oxirane, (chloromethyl)-; Oxirane, chloromethyl-

> <TYPES>
Organic Compound; Organochloride; Ether; Pollutant; Food Toxin; Metabolite; Synthetic Compound; Food Additive

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