Mrv0541 09051416482D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
CHEM000253

> <DATABASE_NAME>
chemdb

> <SMILES>
C[As+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHI_KEY>
ORLOBEXOFQEWFQ-UHFFFAOYSA-N

> <FORMULA>
C5H14AsO

> <MOLECULAR_WEIGHT>
165.0851

> <EXACT_MASS>
165.025512907

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.401015480053065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylarsanium

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.7267999999999997

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678047997773351

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9396218057739363

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)trimethylarsanium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0302

> <NAME>
Arsenocholine

> <CAS>
39895-81-3

> <SYNONYMS>
(2-Hydroxyethyl)(trimethyl)arsonium; (2-Hydroxyethyl)trimethylarsonium; 2-Hydroxyethyl(trimethyl)arsanium

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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