Standard Compound Records

Database Entry: cq_02019

2D-Structure

3D-Structure

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Basic Information

Name:4-Nitrophenyl phosphate
Synonyms:4-Nitrophenyl phosphate;32348-90-6;32348-91-7;330-13-2;4-Nitrophenyl dihydrogen phosphate;4264-83-9;54306-27-3;EINECS 206-353-9;NSC 404086;Nitrophenylphosphate;P-NITROPHENYL PHOSPHATE;Phenol, p-nitro-, dihydrogen phosphate;Phosphoric acid, mono(4-nitrophenyl) ester;Phosphoric acid, mono(p-nitrophenyl) ester (8CI);p-Nitrophenyl dihydrogen phosphate;(4-nitrophenoxy)phosphonic acid;HMDB01300;;4-(hydroxy(oxido)amino)phenyl dihydrogen phosphate;Nitrophenylphosphic acid;Phosphoric acid mono(4-nitrophenyl) ester;Phosphoric acid mono(p-nitrophenyl) ester;p-nitro-Phenol dihydrogen phosphate
Molecular Weight:219.088701
Formula:C6H6NO6P
CAS:32348-90-6;32348-91-7;330-13-2;4264-83-9;54306-27-3
Isomeric SMILES:C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
Canonical SMILES:C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
InChI:InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
Experimental Water Solubility:
Predicted Water Solubility:1.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.50 [Predicted by ALOGPS]; 0.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03360
PubChem SID:152714
PubChem CID:378
ChemIDplus:000330132
CHEBI:17440
HMDB:|HMDB01300|
PDB Component ID:|4NP|
MetaCyc ID:|CPD-194||PNPP|
UM-BBD ID:
BMRB ID:|4_Nitrophenyl_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00266 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151013,18,611125.5N_AN_AN_A
2C3161014,18,721125.5N_AN_AN_A
3C313915,17,433117.0N_AN_AN_A
4C314916,17,543117.0N_AN_AN_A
5C4181215,16,1955140.5N_AN_AN_A
6C4171113,14,1266156.5N_AN_AN_A
7N191318,1,877N_AN_AN_AN_A
8O10720,21010N_AN_AN_AN_A
9O11720,31110N_AN_AN_AN_A
10O111988N_AN_AN_AN_A
11O851998N_AN_AN_AN_A
12O96201210N_AN_AN_AN_A
13O12817,201313N_AN_AN_AN_A
14P201410,11,9,121414N_AN_AN_AN_A
15H6415N_AN_A8.14N_AN_AN_A
16H7416N_AN_A8.14N_AN_AN_A
17H4313N_AN_A6.99N_AN_AN_A
18H5314N_AN_A6.99N_AN_AN_A
19H2210N_AN_A2.0N_AN_AN_A
20H3211N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:218.99327344
C13N14 Mass data:225.013402467
C12N15 Mass data:219.990308334
C13N15 Mass data:226.01043736

Miscellanea

Order_Status:DONE
Organism:aae; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; bur; cal; cbu; ccr; cef; cel; cgb; cgl; cjk; cme; cne; cps; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gvi; hal; hma; hsa; ilo; lic; lil; mac; map; mba; mbo; m; a; mja; mlo; mma; mmu; mpa; mtu; nfa; noc; nph; oih; pab; pae; pfa; pfl; pfu; pgi; pha; pho; plu; pmt; pmu; ppr; ppu; psb; psp; pto; rba; reu; rno; rpa; rso; rsp; sai; sce; sco; sec; sep; ser; sfl; sfx; sil; sma; sme; son; spa; spb; spo; spt; spz; sso; ssp; stm; sto; stt; sty; syc; syn; syw; tcr; tel; tko; tma; tte; t; h; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aav; ade; aha; azo; bam; bch; bfr; bmf; bpm; bta; bte; btl; bxe; dde; eci; ecp; ecsv; emte; esja; espu; fal; ftf; fth; ftl; gbe; hne; hwa; ko; lma; lsa; lsl; mca; mmr; msm; osa; pat; pca; pde; pin; ppd; ptr; rde; reh; ret; rle; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; saz; sbo; sdy; sfr; she; shm; sph; spi; spj; spk; sru; ssc; ssn; ter; tth; xla; xtr; ypa; ypn; aful2234; aper56636; fnuc190304; human; lxyl281090; psp117; spyo295319; meta; psp264201; aba; acr; afm; afw; ajs; ani; aor; asu; bay; bcy; bml; bmn; bmv; bov; bpd; bpl; bvi; cbo; cfa; dge; dno; dpkn; dps; dsy; ecv; eli; ent; fjo; gga; har; kra; llm; mbb; mfa; mms; mmw; mpt; oan; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pna; pnu; rme; sbl; sbm; sdn; sfv; shn; slo; smd; spu; sun; swi; syr; syx; tbr; tet; vei; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: