Standard Compound Records

Database Entry: cq_03293

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxyphenylacetate
Synonyms:2-Hydroxyphenylacetate;(2-Hydroxyphenyl)acetic acid;2-Hydroxybenzeneacetic acid;2-Hydroxyphenylacetic acid;614-75-5;Acetic acid, (o-hydroxyphenyl)- (8CI);Benzeneacetic acid, 2-hydroxy-;EINECS 210-393-2;Hydroxyphenylacetic acid;NSC 62000;O-HYDROXYPHENYLACETIC ACID;o-Hydroxy phenylacetic acid;2-(2-hydroxyphenyl)acetic acid;2-(2-hydroxyphenyl)ethanoic acid;HMDB00669;;(2-Hydroxyphenyl)acetate;(o-Hydroxyphenyl)acetate;(o-Hydroxyphenyl)acetic acid;(o-hydroxyphenyl)-Acetate;(o-hydroxyphenyl)-Acetic acid;2-HPAA;2-Hydroxybenzeneacetate;Hydroxyphenylacetate
Molecular Weight:152.14732
Formula:C8H8O3
CAS:614-75-5
Isomeric SMILES:C1=CC=C(C(=C1)CC(=O)O)O
Canonical SMILES:C1=CC=C(C(=C1)CC(=O)O)O
InChI:InChI=1/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Experimental Water Solubility:44 mg/mL [HMP experimental]
Predicted Water Solubility:132.0 mg/mL [MEYLAN,WM et al. (1996)]; 7.06 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.85 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.99 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05852
PubChem SID:155282
PubChem CID:11970
ChemIDplus:000614755
CHEBI:
HMDB:|HMDB00669|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0223|
BMRB ID:|2_hydroxyphenylacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00728 ||

HMDB_EXPERIMENTAL_CNMR: HMDB00669||

HMDB_EXPERIMENTAL_HSQC: HMDB00669||

HMDB_PREDICTED_HNMR: HMDB00669 ||

HMDB_PREDICTED_CNMR: HMDB00669 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131212,15,411122.0N_AN_A120.9
2C3121113,14,322129.0N_AN_A129.5
3C3151413,18,633131.0N_AN_A132.2
4C3141312,17,544116.5N_AN_A116.3
5C2191818,16,7,85542.0N_AN_A36.7
6C4181715,19,1766126.5N_AN_A123.0
7C4171614,18,1177157.0N_AN_A156.8
8C4161519,10,988176.0N_AN_A176.6
9O111017,299N_AN_AN_AN_A
10O10916,11010N_AN_AN_AN_A
11O98161110N_AN_AN_AN_A
12H7719N_AN_A3.49N_AN_AN_A
13H8719N_AN_A3.49N_AN_AN_A
14H4413N_AN_A6.7N_AN_AN_A
15H3312N_AN_A7.04N_AN_AN_A
16H6615N_AN_A6.89N_AN_AN_A
17H5514N_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: HMDB00669||

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:aci; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bja; bma; bme; bpa; bpe; bps; btk; bur; cal; ccr; cel; cgb; cgl; cme; cps; cvi; daga; dame; dar; dbmo; dcbr; dcin; ddha; ddi; ddpo; dfru; dkla; dme; dmgr; dncr; dre; dtan; dtni; dyli; eath; ecsi; egar; egma; egra; ehvu; eles; elsa; e; tr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; gox; gvi; hsa; ilo; lpf; lpn; lpp; map; mbo; mlo; mmu; mtc; mtu; nfa; noc; pae; pfl; pfo; pha; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sco; sep; ser; sil; sma; sme; son; ssp; syn; tfu; tth; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; zmo; aau; aav; aba; abo; ade; aha; ajs; aph; azo; bam; bbk; bch; bcn; bmf; bpm; bte; btl; bxe; chu; csa; cya; cyb; ech; ecp; ecsv; emte; emtr; esja; espu; fal; fra; fth; gfo; hch; hne; hso; jan; ko; mav; mes; mmr; msm; mxa; nar; nca; osa; pat; pcr; pde; pen; pna; pol; ptr; rde; reh; ret; rha; rle; rme; saa; sab; sal; saz; sdn; sfr; she; shm; shw; sit; sru; ssc; sus; ter; xla; acb; afm; afw; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cbd; cfa; dge; dno; eli; fjo; fps; ftw; gga; mfa; mms; mmw; mpt; oan; ots; pap; pau; pic; pmy; ppf; prw; sbl; sbm; sen; shn; slo; smd; spc; stp; swi; vco; vei; xom; ypi
Location:Fridge C UW Box 4 D1
Isomer:
Salt:
Data Source:kegg;hmdb;um-bbd
Similar Structure:
Comments: