Standard Compound Records

Database Entry: cq_01127

2D-Structure

3D-Structure

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Basic Information

Name:Resorcinol;Resorcin;1,3-Benzenediol;1,3-Dihydroxybenzene;m-Hydroquinone
Synonyms:Resorcinol;Resorcin;1,3-Benzenediol;1,3-Dihydroxybenzene;m-Hydroquinone;108-46-3;3-Hydroxycyclohexadien-1-one;3-Hydroxyphenol;4-06-00-05658 (Beilstein Handbook Reference);6025-45-2;AI3-03996;Acnomel;BRN 0906905;Benzene, 1,3-dihydroxy-;Benzene, m-dihydroxy-;C.I. 76505;C.I. Developer 4;C.I. Oxidation Base 31;CCRIS 4052;Caswell No. 723;Developer O;Developer R;Developer RS;Dihydroxybenzol;Durafur developer G;EINECS 203-585-2;EPA Pesticide Chemical Code 071401;FEMA No. 3589;Fouramine RS;Fourrine 79;Fourrine EW;HSDB 722;NCI-C05970;NSC 1571;Nako TGG;Pelagol Grey RS;Pelagol RS;Phenol, m-hydroxy-;RCRA waste no. U201;RCRA waste number U201;RESORCINOL;Resorcine;Resorcinol [UN2876] [Poison];Resorcinolum;Resorzin;Rezamid;Sulforcin;UN2876;m-Benzenediol;m-Dihydroxybenzene;m-Dioxybenzene;m-Hydroxyphenol;resorcinol;benzene-1,3-diol
Molecular Weight:110.11064
Formula:C6H6O2
CAS:108-46-3;6025-45-2
Isomeric SMILES:C1=CC(=CC(=C1)O)O
Canonical SMILES:C1=CC(=CC(=C1)O)O
InChI:InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Experimental Water Solubility:7.17E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:81.63 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.80 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.70 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01751
PubChem SID:151046
PubChem CID:5054
ChemIDplus:000108463
CHEBI:27810
HMDB:
PDB Component ID:|RCO|
MetaCyc ID:|CPD-623|
UM-BBD ID:|c0265|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00419 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39610,11,311131.5N_AN_A131.8
2C31079,13,422108.5N_AN_A108.7
3C31179,14,532108.5N_AN_A108.7
4C312813,14,644103.5N_AN_A103.8
5C413910,12,755160.0N_AN_A157.9
6C414911,12,865160.0N_AN_A157.9
7O7513,177N_AN_AN_AN_A
8O8514,287N_AN_AN_AN_A
9H329N_AN_A6.92N_AN_AN_A
10H4310N_AN_A6.29N_AN_AN_A
11H5311N_AN_A6.29N_AN_AN_A
12H6412N_AN_A6.2N_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:bba; bja; bur; cal; cgl; ddha; dmgr; dncr; egma; emtr; eosa; ftu; map; vfi; azo; ftf; fth; ftl; ko; reh; rha; xac; xcb; xcc; xcv; xoo; aba; afm; bbt; ftw; pic; xom
Location:Fridge C UW Box 2 F1
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: drug