Standard Compound Records

Database Entry: cq_09233

2D-Structure

3D-Structure

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Basic Information

Name:3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene
Synonyms:3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene;C12837;(1S,6R)-2-chlorocyclohexa-2,4-diene-1,6-diol;(1R,6R)-2-chlorocyclohexa-2,4-diene-1,6-diol
Molecular Weight:146.57158
Formula:C6H7ClO2
CAS:
Isomeric SMILES:C1=C[C@H]([C@H](C(=C1)Cl)O)O
Canonical SMILES:C1=CC(C(C(=C1)Cl)O)O
InChI:InChI=1/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12837
PubChem SID:583226
PubChem CID:443964
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0138|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121214,11,422122.5N_AN_AN_A
2C4141412,16,844137.5N_AN_AN_A
3C3111112,13,311124.0N_AN_AN_A
4C3161614,15,10,76681.3N_AN_AN_A
5Cl881477N_AN_AN_AN_A
6C3131311,15,533128.5N_AN_AN_A
7C3151516,13,9,65562.0N_AN_AN_A
8O101016,299N_AN_AN_AN_A
9O9915,188N_AN_AN_AN_A
10H7716N_AN_A3.96N_AN_AN_A
11H6615N_AN_A3.96N_AN_AN_A
12H4412N_AN_A6.08N_AN_AN_A
13H3311N_AN_A5.9N_AN_AN_A
14H5513N_AN_A5.8N_AN_AN_A
15H2210N_AN_A4.14N_AN_AN_A
16H119N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:146.013457179
C13N14 Mass data:152.033586206
C12N15 Mass data:146.013457179
C13N15 Mass data:152.033586206

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpe; estu; etae; map; aau; azo; bxe; fal; ko; msm; pen; reh; rha; bbt
Location:Fridge C UW Box 6 D6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: