Standard Compound Records

Database Entry: cq_03814

2D-Structure

3D-Structure

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Basic Information

Name:2,2-Bis(4'-chlorophenyl)ethanol;DDOH
Synonyms:2,2-Bis(4'-chlorophenyl)ethanol;DDOH;2,2-BIS(P-CHLOROPHENYL)ETHANOL;2,2-Bis(4-chlorophenyl)-1-hydroxyethane;2,2-Bis(4-chlorophenyl)ethanol;2642-82-2;4-06-00-04726 (Beilstein Handbook Reference);BRN 2055080;Benzeneethanol, 4-chloro-beta-(4-chlorophenyl)-;Caswell No. 091B;DDOM;EINECS 220-148-1;Ethanol, 2,2-bis(p-chlorophenyl)- (8CI);NSC 8942;p,p'-Ddoh;2,2-bis(4-chlorophenyl)ethanol;2,2-bis(4'-Chlorophenyl)ethanol (DDOH);4-Chloro-beta-(4-chlorophenyl)benzeneethanol;Bis(p-chlorophenyl)ethanol
Molecular Weight:267.15048
Formula:C14H12Cl2O
CAS:2642-82-2
Isomeric SMILES:C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl
Canonical SMILES:C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl
InChI:InChI=1/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.62 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06639
PubChem SID:160685
PubChem CID:17533
ChemIDplus:002642822
CHEBI:28410
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0500|
BMRB ID:|2_2_bis_4_chlorophenyl_ethanol|

NMR related

MMCD Experimental_NMR: expnmr_00685 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C320916,26,611129.5N_AN_AN_A
2C321917,26,721129.5N_AN_AN_A
3C322918,27,831129.5N_AN_AN_A
4C323919,27,941129.5N_AN_AN_A
5C316820,24,255129.5N_AN_AN_A
6C317821,24,365129.5N_AN_AN_A
7C318822,25,475129.5N_AN_AN_A
8C319823,25,585129.5N_AN_AN_A
9C2281229,15,10,119971.9N_AN_AN_A
10C4261120,21,291010141.0N_AN_AN_A
11C4271122,23,291110141.0N_AN_AN_A
12C4241016,17,131212132.0N_AN_AN_A
13C4251018,19,141312132.0N_AN_AN_A
14C3291328,26,27,12141444.8N_AN_AN_A
15O15728,11717N_AN_AN_AN_A
16Cl136241515N_AN_AN_AN_A
17Cl146251615N_AN_AN_AN_A
18H10428N_AN_A4.15N_AN_AN_A
19H11428N_AN_A4.15N_AN_AN_A
20H12529N_AN_A4.14N_AN_AN_A
21H6320N_AN_A7.06N_AN_AN_A
22H7321N_AN_A7.06N_AN_AN_A
23H8322N_AN_A7.06N_AN_AN_A
24H9323N_AN_A7.06N_AN_AN_A
25H2216N_AN_A7.22N_AN_AN_A
26H3217N_AN_A7.22N_AN_AN_A
27H4218N_AN_A7.22N_AN_AN_A
28H5219N_AN_A7.22N_AN_AN_A
29H1115N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:266.026520427
C13N14 Mass data:280.073488156
C12N15 Mass data:266.026520427
C13N15 Mass data:280.073488156

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 A5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: