EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VPE3AOX9QV
EPA CompTox	DTXSID00197020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VPE3AOX9QV

EPA CompTox

DTXSID00197020


InChI Key	PJWHOPKRRBUSDH-UHFFFAOYSA-N
Smiles	CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C
InChI	InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3

InChI Key

PJWHOPKRRBUSDH-UHFFFAOYSA-N

Smiles

CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C

InChI

InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.09
AlogP	2.91
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14O3

Molecular Weight

242.09

AlogP

2.91

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4707-33-9
NORMAN SUSDAT
FDA SRS	VPE3AOX9QV
PubChem	72732
ChemSpider	65571.0

Resources

Reference

CAS NUMBER

4707-33-9

NORMAN SUSDAT

FDA SRS

VPE3AOX9QV

PubChem

72732

ChemSpider

65571.0

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

ALPHA-LAPACHONE

Structure

Physicochemical Descriptors

Cross References