EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8P9LEN47TW
EPA CompTox	DTXSID40212887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8P9LEN47TW

EPA CompTox

DTXSID40212887


InChI Key	ANAJKKQWLIBRSM-UHFFFAOYSA-N
Smiles	COCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1
InChI	InChI=1S/C17H15NO4/c1-22-9-8-18-12-6-7-13(19)15-14(12)16(20)10-4-2-3-5-11(10)17(15)21/h2-7,18-19H,8-9H2,1H3

InChI Key

ANAJKKQWLIBRSM-UHFFFAOYSA-N

Smiles

COCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1

InChI

InChI=1S/C17H15NO4/c1-22-9-8-18-12-6-7-13(19)15-14(12)16(20)10-4-2-3-5-11(10)17(15)21/h2-7,18-19H,8-9H2,1H3

Property Name	Value
Molecular Formula	C17H15N1O4
Molecular Weight	297.1
AlogP	2.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.63
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H15N1O4

Molecular Weight

297.1

AlogP

2.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

75.63

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63467-00-5
NORMAN SUSDAT
FDA SRS	8P9LEN47TW
PubChem	6454617
ChemSpider	4956928.0

Resources

Reference

CAS NUMBER

63467-00-5

NORMAN SUSDAT

FDA SRS

8P9LEN47TW

PubChem

6454617

ChemSpider

4956928.0

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

1-HYDROXY-4-((2-METHOXYETHYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References