EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F84VGY5ACR
EPA CompTox	DTXSID90311753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F84VGY5ACR

EPA CompTox

DTXSID90311753


InChI Key	YAIBDWAANBTYIA-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C4=O
InChI	InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H

InChI Key

YAIBDWAANBTYIA-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C(=O)C4=O

InChI

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

Property Name	Value
Molecular Formula	C16H8O2
Molecular Weight	232.05
AlogP	3.37
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

3.37

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6373-11-1
NORMAN SUSDAT
FDA SRS	F84VGY5ACR
PubChem	316765
ChemSpider	280346.0

Resources

Reference

CAS NUMBER

6373-11-1

NORMAN SUSDAT

FDA SRS

F84VGY5ACR

PubChem

316765

ChemSpider

280346.0

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

1,2-ACEANTHRYLENEDIONE

Structure

Physicochemical Descriptors

Cross References