Standard Compound Records

Database Entry: cq_03775

2D-Structure

3D-Structure

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Basic Information

Name:2,5-Dichlorohydroquinone;2,5-Dichloro-1,4-benzenediol
Synonyms:2,5-Dichlorohydroquinone;2,5-Dichloro-1,4-benzenediol;1,4-Benzenediol, 2,5-dichloro-;2,5-Dichloro-1,4-dihydroxybenzene;2,5-Dichloro-1,4-hydroquinone;2,5-Dichloro-p-benzohydroquinone;2,5-Dichloro-p-hydroquinone;824-69-1;CCRIS 5677;EINECS 212-533-8;Hydroquinone, 2,5-dichloro- (8CI);NSC 48667;2,5-dichlorobenzene-1,4-diol;2,5-DCHQ;1,4-dihydroxy-2,5-dichlorobenzene
Molecular Weight:179.00076
Formula:C6H4Cl2O2
CAS:824-69-1
Isomeric SMILES:C1=C(C(=CC(=C1Cl)O)Cl)O
Canonical SMILES:C1=C(C(=CC(=C1Cl)O)Cl)O
InChI:InChI=1/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
Experimental Water Solubility:
Predicted Water Solubility:5.66 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.64 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06600
PubChem SID:212173
PubChem CID:65
ChemIDplus:000824691
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|25-DICHLOROHYDROQUINONE|
UM-BBD ID:|c0364|
BMRB ID:|2_5_dichlorohydroquinone|

NMR related

MMCD Experimental_NMR: expnmr_00675 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39513,12,311119.5N_AN_AN_A
2C310514,11,421119.5N_AN_AN_A
3C41379,11,755147.5N_AN_AN_A
4C414710,12,865147.5N_AN_AN_A
5C41269,14,633123.5N_AN_AN_A
6C411610,13,543123.5N_AN_AN_A
7O7413,199N_AN_AN_AN_A
8O8414,2109N_AN_AN_AN_A
9Cl631277N_AN_AN_AN_A
10Cl531187N_AN_AN_AN_A
11H329N_AN_A6.51N_AN_AN_A
12H4210N_AN_A6.51N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A
14H218N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:177.958834793
C13N14 Mass data:183.978963819
C12N15 Mass data:177.958834793
C13N15 Mass data:183.978963819

Miscellanea

Order_Status:DONE
Organism:map; ko; bmal243160; bpse28450; btha57975; caulo; mace188937; mbar269797; meta; mlot381; mtbcdc; mtbrv; reut264198; rsph272943; spom246200; ypes187410
Location:Fridge C UW Box 4 J7
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: