Mrv0541 05041411502D          

 16 15  0  0  0  0            999 V2000
    2.7770   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.3645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044031

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCP(CCC(O)=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
PZBFGYYEXUXCOF-UHFFFAOYSA-N

> <FORMULA>
C9H15O6P

> <MOLECULAR_WEIGHT>
250.1856

> <EXACT_MASS>
250.060624724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.24904285474378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.2397103494838058

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.799287409982233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2212362024886243

> <JCHEM_PKA_STRONGEST_BASIC>
8.935018431089262

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
59.157000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-carboxyethyl)phosphine

> <JCHEM_VEBER_RULE>
0

> <NAME>
TCEP

> <CAS>
51805-45-9

$$$$