EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WC9NN5F6P6
EPA CompTox	DTXSID60222509

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WC9NN5F6P6

EPA CompTox

DTXSID60222509


InChI Key	PPQCMDJFLCLHOW-UHFFFAOYSA-N
Smiles	COCCOCCOc1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C19H18O5/c1-22-8-9-23-10-11-24-13-6-7-16-17(12-13)19(21)15-5-3-2-4-14(15)18(16)20/h2-7,12H,8-11H2,1H3

InChI Key

PPQCMDJFLCLHOW-UHFFFAOYSA-N

Smiles

COCCOCCOc1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C19H18O5/c1-22-8-9-23-10-11-24-13-6-7-16-17(12-13)19(21)15-5-3-2-4-14(15)18(16)20/h2-7,12H,8-11H2,1H3

Property Name	Value
Molecular Formula	C19H18O5
Molecular Weight	326.12
AlogP	2.5
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	61.83
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H18O5

Molecular Weight

326.12

AlogP

2.5

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

61.83

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	72175-36-1
NORMAN SUSDAT
FDA SRS	WC9NN5F6P6
PubChem	3085736
ChemSpider	2342551.0

Resources

Reference

CAS NUMBER

72175-36-1

NORMAN SUSDAT

FDA SRS

WC9NN5F6P6

PubChem

3085736

ChemSpider

2342551.0

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-(2-METHOXYETHOXY)ETHOXY)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References