EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	353S277YHY
EPA CompTox	DTXSID9060940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

353S277YHY

EPA CompTox

DTXSID9060940


InChI Key	YMNKUHIVVMFOFO-UHFFFAOYSA-N
Smiles	O=Cc1c2ccccc2cc2ccccc12
InChI	InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H

InChI Key

YMNKUHIVVMFOFO-UHFFFAOYSA-N

Smiles

O=Cc1c2ccccc2cc2ccccc12

InChI

InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H

Property Name	Value
Molecular Formula	C15H10O1
Molecular Weight	206.07
AlogP	3.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H10O1

Molecular Weight

206.07

AlogP

3.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	642-31-9
NORMAN SUSDAT
FDA SRS	353S277YHY
PubChem	69504
ChemSpider	62710.0

Resources

Reference

CAS NUMBER

642-31-9

NORMAN SUSDAT

FDA SRS

353S277YHY

PubChem

69504

ChemSpider

62710.0

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

9-ANTHRACENECARBOXALDEHYDE

Structure

Physicochemical Descriptors

Cross References