EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3432AC5C2H
EPA CompTox	DTXSID9049243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3432AC5C2H

EPA CompTox

DTXSID9049243


InChI Key	JKVNPRNAHRHQDD-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1
InChI	InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3

InChI Key

JKVNPRNAHRHQDD-UHFFFAOYSA-N

Smiles

CC(=O)C1=CC=C2C=CC3=CC=CC=C3C2=C1

InChI

InChI=1S/C16H12O/c1-11(17)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-10H,1H3

Property Name	Value
Molecular Formula	C16H12O1
Molecular Weight	220.09
AlogP	4.2
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H12O1

Molecular Weight

220.09

AlogP

4.2

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2039-76-1
NORMAN SUSDAT
FDA SRS	3432AC5C2H
PubChem	74867
ChemSpider	67431.0

Resources

Reference

CAS NUMBER

2039-76-1

NORMAN SUSDAT

FDA SRS

3432AC5C2H

PubChem

74867

ChemSpider

67431.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-ACETYLPHENANTHRENE

Structure

Physicochemical Descriptors

Cross References