Mrv0541 02241204112D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   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
    4.6184    2.6664    0.0000 N   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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0812

> <DATABASE_NAME>
t3db

> <SMILES>
CP(O)(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
IAJOBQBIJHVGMQ-UHFFFAOYSA-N

> <FORMULA>
C5H12NO4P

> <MOLECULAR_WEIGHT>
181.1268

> <EXACT_MASS>
181.050394389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.142129413354006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.78245838674245

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7331677269471717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8575278318808435

> <JCHEM_PKA_STRONGEST_BASIC>
9.52908597803123

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.66100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
basta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0812

> <NAME>
Glufosinate

> <CAS>
51276-47-2

> <SYNONYMS>
( -)-phosphinothricin; (+-)-2-amino-4-(Hydroxymethylphosphinyl)butanoic acid; (+-)-2-amino-4-(Hydroxymethylphosphinyl)butanoic acid (9ci); (2S)-2-amino-4-(Hydroxy-methylphosphoryl)butanoic acid; 2-amino-4-(Hydroxy-methyl-phosphoryl)butanoic acid; 2-amino-4-(Hydroxymethylphosphinyl)butanoic acid; 2-amino-4-(Hydroxymethylphosphinyl)butyric acid; 2-amino-4-Methylphosphinobutyric acid; 2-amino-4-[Hydroxy(methyl)phosphoryl]butanoic acid; 3-amino-3-Carboxypropylmethylphosphinic acid; 4-(Hydroxy(methyl)phosphinoyl)-DL-homoalanine; Ammonium glufosinate; ammonium-DL-homoalanine-4-yl(methyl)-phosphinate; Basta; DL-2-amino-4-(Methylphosphino)butanoic acid; DL-Homoalanin-4-yl (methyl)phosphinic acid; DL-phosphinothricin; Glufosinate ammonium; Glufosinic acid; L-phophinothricin; NChemBio.2007.9-comp2; Phosphinothricin; Phosphinothricin hydrochloride

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Synthetic Compound

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