EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N55G3TLC7D
EPA CompTox	DTXSID8062317

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N55G3TLC7D

EPA CompTox

DTXSID8062317


InChI Key	XETOQIJGUBNXLQ-UHFFFAOYSA-N
Smiles	O=C1C=Cc2ccc3C=CC(=O)c4c3c2c1cc4
InChI	InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H

InChI Key

XETOQIJGUBNXLQ-UHFFFAOYSA-N

Smiles

O=C1C=Cc2ccc3C=CC(=O)c4c3c2c1cc4

InChI

InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H

Property Name	Value
Molecular Formula	C16H8O2
Molecular Weight	232.05
AlogP	3.26
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H8O2

Molecular Weight

232.05

AlogP

3.26

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2304-85-0
NORMAN SUSDAT
FDA SRS	N55G3TLC7D
PubChem	16820
ChemSpider	15939.0

Resources

Reference

CAS NUMBER

2304-85-0

NORMAN SUSDAT

FDA SRS

N55G3TLC7D

PubChem

16820

ChemSpider

15939.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1,8-PYRENEDIONE

Structure

Physicochemical Descriptors

Cross References