EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PWR6GZ7DFW
EPA CompTox	DTXSID8044917

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PWR6GZ7DFW

EPA CompTox

DTXSID8044917


InChI Key	WUKWGUZTPMOXOW-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1
InChI	InChI=1S/C19H18O2/c1-4-19(2,3)12-9-10-15-16(11-12)18(21)14-8-6-5-7-13(14)17(15)20/h5-11H,4H2,1-3H3

InChI Key

WUKWGUZTPMOXOW-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1

InChI

InChI=1S/C19H18O2/c1-4-19(2,3)12-9-10-15-16(11-12)18(21)14-8-6-5-7-13(14)17(15)20/h5-11H,4H2,1-3H3

Property Name	Value
Molecular Formula	C19H18O2
Molecular Weight	278.13
AlogP	4.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H18O2

Molecular Weight

278.13

AlogP

4.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	32588-54-8
NORMAN SUSDAT
FDA SRS	PWR6GZ7DFW
PubChem	122909
ChemSpider	24545.0

Resources

Reference

CAS NUMBER

32588-54-8

NORMAN SUSDAT

FDA SRS

PWR6GZ7DFW

PubChem

122909

ChemSpider

24545.0

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...

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Last update: Monday, 3 November 2025

2-(2-METHYLBUTAN-2-YL)ANTHRACENE-9,10-DIONE

Structure

Physicochemical Descriptors

Cross References