Standard Compound Records

Database Entry: cq_00448

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid
Synonyms:4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid;(4-Hydroxyphenyl)acetic acid;(p-Hydroxyphenyl)acetic acid;156-38-7;4-10-00-00543 (Beilstein Handbook Reference);4-Carboxymethylphenol;4-Hydroxybenzeneacetic acid;AI3-17755;Acetic acid, (p-hydroxyphenyl)-;BRN 1448766;Benzeneacetic acid, 4-hydroxy-;EINECS 205-851-3;NSC 25066;P-HYDROXYPHENYLACETIC ACID;Parahydroxy phenylacetic acid;2-(4-hydroxyphenyl)acetic acid;2-(4-hydroxyphenyl)ethanoic acid;HMDB00020;;Parahydroxyphenylacetic acid;(4-Hydroxy-phenyl)-essigsaeure;(4-hydroxy-phenyl)-acetate;(4-hydroxy-phenyl)-acetic acid;(4-hydroxyphenyl)acetate;(p-Hydroxyphenyl)acetate;(p-hydroxyphenyl)-Acetate;(p-hydroxyphenyl)-Acetic acid;4-Hydroxy-Benzeneacetate;4-Hydroxy-Benzeneacetic acid;4-Hydroxybenzeneacetate;Parahydroxy phenylacetate;Parahydroxyphenylacetate;p-hydroxyphenylacetate;4-HPA;DL-para-hydroxyphenylacetic acid;4-hydroxyphenyl acetate
Molecular Weight:152.14732
Formula:C8H8O3
CAS:156-38-7
Isomeric SMILES:C1=CC(=CC=C1CC(=O)O)O
Canonical SMILES:C1=CC(=CC=C1CC(=O)O)O
InChI:InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Experimental Water Solubility:60.7 mg/mL [GRACIN,S & RASMUSON,AC (2002)]
Predicted Water Solubility:6.95 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.75 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.93 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00642
PubChem SID:152263
PubChem CID:127
ChemIDplus:000156387
CHEBI:18101
HMDB:|HMDB00020|
PDB Component ID:|4HP|
MetaCyc ID:|4-HYDROXYPHENYLACETATE|
UM-BBD ID:|c0271|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00365 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00020||

HMDB_EXPERIMENTAL_CNMR: HMDB00020||

HMDB_EXPERIMENTAL_HSQC: HMDB00020||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141012,18,511131.0N_AN_A130.0
2C3151013,18,621131.0N_AN_A130.0
3C312914,17,333116.5N_AN_A115.0
4C313915,17,443116.5N_AN_A115.0
5C2191418,16,7,85548.2N_AN_A40.1
6C4181314,15,1966127.5N_AN_A124.9
7C4171212,13,1177157.5N_AN_A156.0
8C4161119,10,988176.0N_AN_A173.2
9O11817,299N_AN_AN_AN_A
10O10716,11010N_AN_AN_AN_A
11O96161110N_AN_AN_AN_A
12H7519N_AN_A3.49N_AN_AN_A
13H8519N_AN_A3.49N_AN_AN_A
14H5414N_AN_A6.89N_AN_AN_A
15H6415N_AN_A6.89N_AN_AN_A
16H3312N_AN_A6.61N_AN_AN_A
17H4313N_AN_A6.61N_AN_AN_A
18H2211N_AN_A9.83N_AN_AN_A
19H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00020||

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:afu; atc; atu; ava; bbr; bca; bcl; bcz; bfs; bha; bhe; bja; bma; bme; bms; bpa; bpe; bps; bqu; bth; btk; bur; cal; cef; cel; chy; cps; cte; cvi; dame; dar; dcgr; deh; det; dkla; dkwa; dps; dra; dvu; eba; eca; ece; ecj; eco; ecs; egar; esbi; esof; gka; gsu; hdu; hma; hsa; lpl; map; mlo; mmu; nfa; ngo; nma; nme; noc; ih; pae; pai; pfl; plu; pmu; ppu; psb; psp; reu; rno; rpa; rso; sai; sce; sco; sec; sfl; sfx; sil; sma; sme; spo; spt; sso; sth; stm; sto; stt; sty; tth; ttj; vvy; ype; ypk; ypm; yps; aau; ade; ana; art; azo; bam; bch; bcn; bfr; bpm; bta; bte; bxe; cch; chu; cpr; dde; dge; dsba; dsmi; dspd; dvl; fal; fra; gfo; gme; gvi; hha; jan; ko; mag; mbu; mca; mes; mta; mtp; nca; nwi; oih; pat; pca; pde; pen; pfo; pin; plt; pol; ppd; rde; reh; ret; rfr; rha; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; sat; sbo; sfu; sit; ssn; vpa; ypa; ypn; aful2234; asp62977; babo262698; bbro518; bhen283166; bjap224911; bmal243160; bmel359391; bpse28450; bqui283165; bsui204722; cvio243365; daro159087; ddes207559; gkau235909; mcap243233; mjan243232; neur228410; nfar247156; nmen65699; noce323261; nwin323098; oihe182710; paer287; parc259536; pgin242619; plum243265; ppro298386; psp117; rcon781; reut264198; rfel315456; rsph272943; sboy300268; sent209261; sent295319; sent90370; sfle198214; spom246200; spyo295319; telo197221; tthe300852; vcho243277; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203; aba; acr; afm; afw; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; cfa; csc; deb; dme; dsy; fjo; gga; gur; hne; lip; mhu; mmq; mmw; mmz; mpt; mse; msi; mvn; mxa; nha; pau; pic; ppf; rci; rsh; sen; sfr; sfv; swi; swo; vei; xau
Location:Fridge C UW Box 1 F2
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: