Standard Compound Records

Database Entry: cq_03200

2D-Structure

3D-Structure

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Basic Information

Name:Phosphonoacetate;Phosphonoacetic acid
Synonyms:Phosphonoacetate;Phosphonoacetic acid;4-04-00-03612 (Beilstein Handbook Reference);4408-78-0;Acetic acid, phosphono-;BRN 1764355;Carboxymethanephosphonic acid;EINECS 224-558-1;Fosfonet;NSC 18205;PHOSPHONOACETIC ACID;PPA;Phosphonacetic acid;2-phosphonoacetic acid;2-phosphonoethanoic acid;Carboxymethanephosphonate;Disodium carboxymethylphosphonate;Disodium phosphonoacetate;Disodium phosphonoacetate monohydrate;Fosfonet sodium;Fosfonoacetate;Fosfonoacetic acid;Lopac-P-6909;PAA;PAE;Phosphonacetate
Molecular Weight:140.031861
Formula:C2H5O5P
CAS:4408-78-0
Isomeric SMILES:C(C(=O)O)P(=O)(O)O
Canonical SMILES:C(C(=O)O)P(=O)(O)O
InChI:InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Experimental Water Solubility:392 mg/mL at 0 oC [STEPHEN,H & STEPHEN,T (1963)]
Predicted Water Solubility:26.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.57 [Predicted by ALOGPS]; -2.1 [Predicted by PubChem via XLOGP]; -0.64 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05682
PubChem SID:163261
PubChem CID:546
ChemIDplus:004408780
CHEBI:15732
HMDB:|HMDB04110|
PDB Component ID:|PAE|
MetaCyc ID:|CPD-764|
UM-BBD ID:
BMRB ID:|phosphonoacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00472 || expnmr_00674 ||

HMDB_EXPERIMENTAL_HSQC: HMDB04110||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P131012,9,10,788N_AN_AN_AN_A
2C212913,11,4,51135.8N_AN_AN_A
3O9713,255N_AN_AN_AN_A
4O10713,365N_AN_AN_AN_A
5O751375N_AN_AN_AN_A
6C411812,8,622172.0N_AN_AN_A
7O8611,133N_AN_AN_AN_A
8O641143N_AN_AN_AN_A
9H4312N_AN_A2.27N_AN_AN_A
10H5312N_AN_A2.27N_AN_AN_A
11H229N_AN_A4.8N_AN_AN_A
12H3210N_AN_A4.8N_AN_AN_A
13H118N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB04110||

C12N14 Mass data:139.987459781
C13N14 Mass data:141.994169457
C12N15 Mass data:139.987459781
C13N15 Mass data:141.994169457

Miscellanea

Order_Status:DONE
Organism:map; azo; fth; gfo; hpa; ko; reh; hsa; bbro518; bmal243160; bpse28450; rpal258594
Location:Fridge C UW Box 4 D5
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:
Comments: