EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70223986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70223986


InChI Key	LXKMGEHDGRTGNG-UHFFFAOYSA-N
Smiles	O=C1c2ccccc2c2c(ccc3c2c1ccc3)c1ccccc1
InChI	InChI=1S/C23H14O/c24-23-19-11-5-4-10-18(19)22-17(15-7-2-1-3-8-15)14-13-16-9-6-12-20(23)21(16)22/h1-14H

InChI Key

LXKMGEHDGRTGNG-UHFFFAOYSA-N

Smiles

O=C1c2ccccc2c2c(ccc3c2c1ccc3)c1ccccc1

InChI

InChI=1S/C23H14O/c24-23-19-11-5-4-10-18(19)22-17(15-7-2-1-3-8-15)14-13-16-9-6-12-20(23)21(16)22/h1-14H

Property Name	Value
Molecular Formula	C23H14O1
Molecular Weight	306.1
AlogP	5.72
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C23H14O1

Molecular Weight

306.1

AlogP

5.72

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	73693-78-4
NORMAN SUSDAT
PubChem	12547034
ChemSpider	21162965.0

Resources

Reference

CAS NUMBER

73693-78-4

NORMAN SUSDAT

PubChem

12547034

ChemSpider

21162965.0

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-PHENYL-7H-BENZ(DE)ANTHRACEN-7-ONE

Structure

Physicochemical Descriptors

Cross References