1-Hydroxyphenanthrene (Compound)

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ID	851
Name	1-Hydroxyphenanthrene
Synonyms	1-PHE
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000851 (1-Hydroxyphenanthrene) 3D Structure for EE000851 (1-Hydroxyphenanthrene) 98490 -OEChem-10201916033D 25 27 0 0 0 0 0 0 0999 V2000 3.4784 1.5181 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -0.5849 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -0.4122 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 0.5620 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 0.9012 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 1.8388 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 2.0058 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -1.8452 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -1.4814 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 1.1038 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -0.8288 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 0.0272 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 2.7465 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 3.0180 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -2.7706 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -2.5161 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 2.1113 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 -2.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -0.9254 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 0.1998 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 2.2289 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 98490 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 6 -0.15 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 6 2 3 4 5 6 7 rings 6 2 4 8 9 12 13 rings 6 3 5 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000180BA00000001 > <PUBCHEM_MMFF94_ENERGY> 53.705 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.346 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18409444756750767533 10967382 1 18338517546459745318 10980938 120 18411138056228636178 11132069 177 18411130338082637256 11471102 20 18410287021512497981 11806522 49 18266737064160447175 12032990 46 18410862035828827375 12382932 28 18412545396762870875 13140716 1 18338517426253584379 13221675 6 18411418418840439719 13296908 3 18410012122004337651 13380535 76 18335982064161940290 13897977 150 18411133653771230164 14144814 61 18411138026285132571 14325111 11 18410575084694870337 14576447 43 17984969643285070487 15196674 1 18410855464581495087 15219456 202 18410008827600663951 15442244 35 18195246615921216218 15536298 74 18343021086358487318 16945 1 18122343480293197286 18186145 218 17749388135408588287 193761 8 17762618395558661923 19591789 44 16172868055345939349 200 152 18059283345188828135 20201158 50 18408885144123961803 20588541 1 18336266833362463297 20645477 70 18341045238225550287 21267235 1 18411146813625066503 21501502 16 18339924822564306089 21501925 9 18337660945635121450 221490 88 18408895031228698850 22721475 48 18410859819578009003 2334 1 18410573998036515435 23402539 116 18341037536916567807 23463225 33 18409730642563633798 23559900 14 18268422435308204354 2748010 2 18410854343452547726 3312278 4 18411704309096265289 335352 9 18122624942295290237 34934 24 18411973685160548621 5104073 3 18410856555640332803 528886 8 18411414046421203802 53812653 166 18270959158471984008 57096353 35 18339360876257678407 63268167 104 18411704287642527993 7364860 26 18342175608987528440 8809292 202 18261117356803665363 9709674 26 18411141320304054615 > <PUBCHEM_SHAPE_MULTIPOLES> 302.82 5.89 2.23 0.61 0.88 0.1 0 -0.73 0 -0.52 0 0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.486 > <PUBCHEM_SHAPE_VOLUME> 159.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Phenanthrenes and derivatives > Phenanthrols
CAS number	2433-56-9
PubChem ID	98490
ChEBI ID	27528
FooDB ID
HMDB ID	HMDB0059797

Chemical data

MolDBi data

IUPAC Name	phenanthren-1-ol
Traditional IUPAC Name	1-hydroxyphenanthrene
Formula	C14H10O
InChI	InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H
InChI Key	GTBXZWADMKOZQJ-UHFFFAOYSA-N
Molecular weight	194.2286
Exact mass	194.073164942
SMILES	OC1=CC=CC2=C1C=CC1=CC=CC=C21

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Phenanthrenes and derivatives
Sub Class	Phenanthrols
Direct Parent	Phenanthrols
Alternative Parents	Naphthols and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives

Publications with 1-Hydroxyphenanthrene

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 1-Hydroxyphenanthrene in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 1-Hydroxyphenanthrene with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 1-Hydroxyphenanthrene with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 1-Hydroxyphenanthrene exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of 1-Hydroxyphenanthrene exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication