Standard Compound Records

Database Entry: cq_02114

2D-Structure

3D-Structure

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Basic Information

Name:(2-Aminoethyl)phosphonate;2-Aminoethylphosphonate;Ciliatine
Synonyms:(2-Aminoethyl)phosphonate;2-Aminoethylphosphonate;Ciliatine;(2-Aminoethane)phosphonic acid;(2-Aminoethyl)phosphonic acid;2-Aminoethylphosphonic acid (A and B forms);2041-14-7;AMINOETHYLPHOSPHONIC ACID;EINECS 218-043-0;NSC 133837;Phosphonic acid, (2-aminoethyl)-;Phosphonoethylamine;beta-Aminoethylphosphonic acid;2-aminoethylphosphonic acid
Molecular Weight:125.063581
Formula:C2H8NO3P
CAS:2041-14-7
Isomeric SMILES:C(CP(=O)(O)O)N
Canonical SMILES:C(CP(=O)(O)O)N
InChI:InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Experimental Water Solubility:
Predicted Water Solubility:35.25 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.55 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03557
PubChem SID:159531
PubChem CID:339
ChemIDplus:002041147
CHEBI:15573
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00465 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C214915,13,7,82231.7N_AN_AN_A
2P151014,10,11,977N_AN_AN_AN_A
3C213814,12,5,61138.9N_AN_AN_A
4O10615,144N_AN_AN_AN_A
5O11615,254N_AN_AN_AN_A
6O951564N_AN_AN_AN_A
7N12713,3,433N_AN_AN_AN_A
8H7414N_AN_A1.59N_AN_AN_A
9H8414N_AN_A1.59N_AN_AN_A
10H5313N_AN_A2.69N_AN_AN_A
11H6313N_AN_A2.69N_AN_AN_A
12H1110N_AN_A4.8N_AN_AN_A
13H2111N_AN_A4.8N_AN_AN_A
14H3212N_AN_A2.0N_AN_AN_A
15H4212N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:125.024179638
C13N14 Mass data:127.030889314
C12N15 Mass data:126.021214532
C13N15 Mass data:128.027924207

Miscellanea

Order_Status:DONE
Organism:ago; atc; ath; atu; baa; ban; bat; bbr; bca; bce; bcz; bfs; bja; bma; bmb; bme; bms; bpa; bps; bth; btk; cal; cel; cho; cme; cps; cpv; ctc; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; ddi; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dyli; eath; ebna; egar; egma; egra; ehan; ehi; eh; u; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; hma; hsa; lpl; map; mma; mmu; nph; pae; pfa; pfl; ppu; pub; reu; rno; rpa; sce; sme; spo; spt; stm; stt; sty; tpv; vch; vpa; vvu; vvy; xac; xcb; xcc; xoo; abo; aha; azo; bci; bfr; bmf; bpm; bte; btl; bxe; ecsv; ehvu; emte; esja; hch; hwa; ko; lma; msm; noc; osa; pfo; rde; reh; ret; rme; rsp; syg; tbr; tcr; xla; xtr; afm; ani; aor; bbt; bcn; bml; bmn; bmv; bpd; bpl; bra; cbo; cfa; ftw; mbb; mpt; pap; pau; pen; pic; rci; sdn; tan; tet; xom; yen
Location:Fridge C UW Box 3 H1
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug