Standard Compound Records

Database Entry: cq_08066

2D-Structure

3D-Structure

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Basic Information

Name:9-Hydroxyphenanthrene;9-Phenanthrol
Synonyms:9-Hydroxyphenanthrene;9-Phenanthrol;4-06-00-04937 (Beilstein Handbook Reference);484-17-3;9-PHENANTHROL;9-Phenanthrenol;BRN 2047057;CCRIS 1840;EINECS 207-602-4;NSC 50554;Phenanthren-9-ol;phenanthren-9-ol
Molecular Weight:194.2286
Formula:C14H10O
CAS:484-17-3
Isomeric SMILES:C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O
Canonical SMILES:C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O
InChI:InChI=1/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11430
PubChem SID:153478
PubChem CID:10229
ChemIDplus:000484173
CHEBI:28820
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0454|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121214,16,211126.5N_AN_AN_A
2C3141412,18,422126.5N_AN_AN_A
3C3151513,19,533126.5N_AN_AN_A
4C3131315,17,344126.5N_AN_AN_A
5C3161612,22,655128.5N_AN_AN_A
6C3181814,24,866122.5N_AN_AN_A
7C3191915,25,977122.5N_AN_AN_A
8C3171713,23,788128.5N_AN_AN_A
9C3202022,21,1099111.0N_AN_AN_A
10C4222216,20,241010135.0N_AN_AN_A
11C4242418,22,251111124.0N_AN_AN_A
12C4252519,24,231212133.0N_AN_AN_A
13C4232317,25,211313124.5N_AN_AN_A
14C4212120,23,111414166.5N_AN_AN_A
15O111121,11515N_AN_AN_AN_A
16H2212N_AN_A7.82N_AN_AN_A
17H4414N_AN_A7.88N_AN_AN_A
18H5515N_AN_A7.88N_AN_AN_A
19H3313N_AN_A7.82N_AN_AN_A
20H6616N_AN_A8.12N_AN_AN_A
21H8818N_AN_A8.93N_AN_AN_A
22H9919N_AN_A8.93N_AN_AN_A
23H7717N_AN_A8.12N_AN_AN_A
24H101020N_AN_A7.18N_AN_AN_A
25H1111N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:194.073164943
C13N14 Mass data:208.120132672
C12N15 Mass data:194.073164943
C13N15 Mass data:208.120132672

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 6 B3
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: