Standard Compound Records

Database Entry: cq_01712

2D-Structure

3D-Structure

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Basic Information

Name:Benzene-1,2,4-triol;Hydroxyhydroquinone;1,2,4-Benzenetriol;1,2,4-Trihydroxybenzene;Hydroxyquinol
Synonyms:Benzene-1,2,4-triol;Hydroxyhydroquinone;1,2,4-Benzenetriol;1,2,4-Trihydroxybenzene;Hydroxyquinol;1,2,4-BENZENETRIOL;1,3,4-Trihydroxybenzene;2,5-Dihydroxyphenol;4-06-00-07338 (Beilstein Handbook Reference);533-73-3;AI3-19361;BRN 2042863;CCRIS 2987;EINECS 208-575-1;Hydroquinone, hydroxy-;NSC 2818;Oxyhydrochinon [German];Oxyhydroquinone;benzene-1,2,4-triol;4-Hydroxycatechol
Molecular Weight:126.11004
Formula:C6H6O3
CAS:533-73-3
Isomeric SMILES:C1=CC(=C(C=C1O)O)O
Canonical SMILES:C1=CC(=C(C=C1O)O)O
InChI:InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Experimental Water Solubility:
Predicted Water Solubility:1.22E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.55 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02814
PubChem SID:154091
PubChem CID:10787
ChemIDplus:000533733
CHEBI:16971
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-8130||BENZENE-124-TRIOL|
UM-BBD ID:|c0264|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00452 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3101011,13,411110.0N_AN_A105.5
2C3111110,14,522118.5N_AN_A115.9
3C3121213,15,633105.0N_AN_A103.7
4C4131310,12,744152.5N_AN_A150.3
5C4141411,15,855140.0N_AN_A137.6
6C4151512,14,966148.5N_AN_A145.6
7O7713,177N_AN_AN_AN_A
8O8814,288N_AN_AN_AN_A
9O9915,399N_AN_AN_AN_A
10H4410N_AN_A6.12N_AN_AN_A
11H5511N_AN_A6.39N_AN_AN_A
12H6612N_AN_A6.03N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A
14H228N_AN_A9.83N_AN_AN_A
15H339N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:126.031694059
C13N14 Mass data:132.051823086
C12N15 Mass data:126.031694059
C13N15 Mass data:132.051823086

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bja; bld; bli; bma; bmb; bme; bms; bpe; bps; bsu; bth; btk; bur; cac; cal; ccr; cef; cel; cgb; cgl; cjk; cme; cne; cps; cvi; daga; dame; dar; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dme; dmgr; dncr; dps; dsmi; dtan; dtni; vu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gox; gvi; hsa; lin; lla; lmf; lmo; map; mbo; mca; mle; mlo; mma; mmu; mpa; mtc; mtu; nfa; nph; oih; pae; par; pgi; pha; p; u; pmt; pmu; ppu; psp; rba; rpa; rso; rsp; sco; sec; sep; ser; sfl; sfx; sil; sma; sme; son; spa; spb; spo; spt; spz; ssp; stm; sto; stt; sty; syc; syn; syw; tcr; tfu; tte; tth; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xfa; xft; ype; ypk; ypm; yps; zmo; aau; abo; aha; aph; azo; bfr; bmf; bpm; bta; bte; bxe; chu; dde; dvu; ech; ecp; emte; esja; espu; fal; fra; ftf; fth; ftl; gfo; hch; hin; hne; hso; hwa; ko; lma; lsa; lsl; lwe; mav; msm; osa; pat; pca; pen; plu; pol; ptr; rde; reh; ret; reu; rfr; rha; rle; rme; rpb; rpc; saa; sab; sph; spi; spj; spk; syd; syf; syg; tbr; xcv; xla; xoo; aba; afm; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cbo; cfa; cmi; dno; ftw; gga; llm; mbb; mfa; mms; nar; ots; pap; pic; rpd; rpe; sen; sfv; shn; spu; swi; syr; syx; xom; ypi
Location:Fridge C UW Box 3 E3
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: