Mrv0541 09051416572D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
    0.8250    1.4289    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
CHEM000252

> <DATABASE_NAME>
chemdb

> <SMILES>
C[As+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <INCHI_KEY>
SPTHHTGLGVZZRH-UHFFFAOYSA-N

> <FORMULA>
C5H11AsO2

> <MOLECULAR_WEIGHT>
178.0612

> <EXACT_MASS>
177.997501013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.904754534374948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylarsaniumyl)acetate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.9413000000000002

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8996134720700346

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
39.2657

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsenobetaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0301

> <NAME>
Arsenobetaine

> <CAS>
64436-13-1

> <SYNONYMS>
(Carboxymethyl)trimethylarsonium hydroxide inner salt; 2-(trimethylarsaniumyl)acetate; 2-(Trimethylarsonio)acetate; 2-Trimethylarsoniumylacetate; Arsenobetaine and other organic arsenic compounds that are not metabolized in humans; Arsenobetaine monohydrate

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

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