Standard Compound Records

Database Entry: cq_00380

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hydroquinone;p-Benzenediol;1,4-Benzenediol;1,4-Dihydroxybenzene;Benzene-1,4-diol;Quinol;4-Hydroxyphenol
Synonyms:Hydroquinone;p-Benzenediol;1,4-Benzenediol;1,4-Dihydroxybenzene;Benzene-1,4-diol;Quinol;4-Hydroxyphenol;1,4-Dihydroxy-benzeen [Dutch];1,4-Dihydroxy-benzol [German];1,4-Dihydroxybenzen [Czech];1,4-Diidrobenzene [Italian];123-31-9;57534-13-1;8027-02-9;AI3-00072;Arctuvin;Artra;Benzene, p-dihydroxy-;Benzohydroquinone;Benzoquinol;Black and White Bleaching Cream;CCRIS 714;Derma-Blanch;Diak 5;Dihydroxybenzene;EINECS 204-617-8;Eldopaque;Eldopaque Forte;Eldoquin;Eldoquin Forte;HE 5;HSDB 577;HYDROQUINONE;Hidroquinone;Hydrochinon [Czech, Polish];Hydroquinol;Hydroquinole;Hydroquinone [UN2662] [Poison];Idrochinone [Italian];NCI-C55834;NSC 9247;Phiaquin;Pyrogentistic acid;Solaquin Forte;Tecquinol;Tenox HQ;Tequinol;UN2662;USAF EK-356;p-Dihydroxybenzene;p-Dioxybenzene;p-Hydroquinone;p-Hydroxyphenol;para-Dihydroxybenzene;para-Dioxybenzene;para-Hydroquinone;hydroquinone;benzene-1,4-diol;1,4-Dihydroxy-benzeen;1,4-Dihydroxy-benzol;1,4-Dihydroxybenzen;1,4-Diidrobenzene;Aida;Dihydroquinone;Eldopacque;HYDROQUINONEAR;Hydrochinon;Hydrochinone;Hydroquinone Photo Grade;Hydroquinoue;Idrochinone;Melanex;Tecquinol tech. grade;a-Hydroquinone;b-Quinol;hydroquinone for synthesis;hydroquinone gr;p-Dioxobenzene;p-Hydroxybenzene;1,4-Hydroxybenzene;p Benzendiol;para-Hydroxyphenol
Molecular Weight:110.11064
Formula:C6H6O2
CAS:123-31-9;57534-13-1;8027-02-9
Isomeric SMILES:C1=CC(=CC=C1O)O
Canonical SMILES:C1=CC(=CC=C1O)O
InChI:InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
Experimental Water Solubility:72.0 mg/mL at 25 oC [GRANGER,FS & NELSON,JM (1921)]
Predicted Water Solubility:101 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.59 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.71 [Predicted by ALOGPS]; 1.214 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00530
PubChem SID:173290
PubChem CID:785
ChemIDplus:000123319
CHEBI:17594
HMDB:|HMDB02434|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0091|
BMRB ID:|Hydroquinone|

NMR related

MMCD Experimental_NMR: expnmr_00295 ||

HMDB_EXPERIMENTAL_HSQC: HMDB02434||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39411,13,311117.5N_AN_A118.5
2C31149,14,521117.5N_AN_A118.5
3C310412,13,431117.5N_AN_A118.5
4C312410,14,641117.5N_AN_A118.5
5C41359,10,755151.0N_AN_A151.5
6C414511,12,865151.0N_AN_A151.5
7O7313,177N_AN_AN_AN_A
8O8314,287N_AN_AN_AN_A
9H329N_AN_A6.56N_AN_AN_A
10H5211N_AN_A6.56N_AN_AN_A
11H4210N_AN_A6.56N_AN_AN_A
12H6212N_AN_A6.56N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A
14H218N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:110.036779437
C13N14 Mass data:116.056908464
C12N15 Mass data:110.036779437
C13N15 Mass data:116.056908464

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bce; bcl; bcz; bja; bma; bme; bps; btk; bur; cgb; cgl; cme; cvi; daga; dar; dcbr; dcin; ddha; ddpo; dfru; dkla; dme; dmgr; dncr; dtan; dtni; dyli; eath; egma; egra; ehan; ehvu; eles; elsa; emtr; epba; epta; esbi; esof; estu; etae; evvi; ezma; hsa; lac; map; mbo; mlo; mmu; mtc; mtu; neu; nfa; pha; psp; rba; rno; rso; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; vch; vpa; zmo; aau; abo; aha; aph; azo; bmf; bpm; bta; bte; bxe; chu; dde; dre; ech; ecp; emte; esja; espu; fal; fra; fth; hch; hne; hso; ko; mav; msm; pen; pol; ptr; rde; reh; ret; reu; rha; rle; rme; saa; sab; ssc; ypa; afm; ani; aor; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; cef; cel; cfa; ckl; dno; ftw; gga; har; mfa; mms; nha; nmu; nwi; ots; pfo; rpb; rxy; sen; shn; smd; spu; sus; vco; xtr; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;um-bbd
Similar Structure:
Comments: