Details of the Drug

General Information of Drug (ID: DMH3OUX)

Drug Name

N-nonylphenol

Synonyms

Nonylphenol (mixed); Phenol, 4-nonyl-; Phenol, nonyl derivs.; Phenol, p-nonyl-; p -n -Nonylphenol; p-Nonylphenol; p-n-Nonylphenol; p-nonyl phenol; 4-N-nonylphenol; para Nonyl phenol; para-Nonylphenol; 1-(4-Hydroxyphenyl)nonane; 104-40-5; 4-NP; 4-Nonyl Phenol-13C6; 4-Nonyl-Phenol; 4-n-Nonyl phenol; 4-n-Nonylphenol; 4-nonyl phenol; 4-nonylphenol; 68081-86-7; BRN 2047450; CCRIS 1251; CHEBI:34440; DSSTox_CID_1857; IGFHQQFPSIBGKE-UHFFFAOYSA-N; DSSTox_GSID_33836; DSSTox_RID_79098; EINECS 203-199-4; HSDB 5359; MFCD00002396; P-NONYLPHENOL (ENDOCRINE DISRUPTER)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

220.35

Topological Polar Surface Area (xlogp)

5.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C15H24O
IUPAC Name: 4-nonylphenol
Canonical SMILES: CCCCCCCCCC1=CC=C(C=C1)O
InChI: IGFHQQFPSIBGKE-UHFFFAOYSA-N
InChIKey: 1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

Cross-matching ID

PubChem CID: 1752
ChEBI ID: CHEBI:34440
CAS Number: 104-40-5
INTEDE ID: DR1985

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Sulfotransferase 2A1 (SULT2A1)_{Main DME}	DE0P6LK	ST2A1_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Nonylphenol acts on prostate adenocarcinoma cells via estrogen molecular pathways. Ecotoxicol Environ Saf. 2019 Sep 30;180:412-419.
2	Sulfation of environmental estrogens by cytosolic human sulfotransferases. Drug Metab Pharmacokinet. 2002;17(3):221-8.
3	Abiraterone for the treatment of metastatic castrate-resistant prostate cancer. Ann Pharmacother. 2012 Jul-Aug;46(7-8):1016-24.
4	Expression and characterization of the human 3 beta-hydroxysteroid sulfotransferases (SULT2B1a and SULT2B1b). J Steroid Biochem Mol Biol. 2001 Jun;77(4-5):261-9.
5	In vitro metabolism of TAK-438, vonoprazan fumarate, a novel potassium-competitive acid blocker. Xenobiotica. 2017 Dec;47(12):1027-1034.
6	Human mass balance, metabolite profile and identification of metabolic enzymes of [14C]ASP015K, a novel oral janus kinase inhibitor. Xenobiotica. 2015;45(10):887-902.
7	Interindividual variability in acetaminophen sulfation by human fetal liver: implications for pharmacogenetic investigations of drug-induced birth defects. Birth Defects Res A Clin Mol Teratol. 2008 Mar;82(3):155-65.