EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00240126

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00240126


InChI Key	CTKVYBVRHPGRCA-UHFFFAOYSA-N
Smiles	COCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChI	InChI=1S/C18H17NO4/c1-23-10-4-9-19-13-7-8-14(20)16-15(13)17(21)11-5-2-3-6-12(11)18(16)22/h2-3,5-8,19-20H,4,9-10H2,1H3

InChI Key

CTKVYBVRHPGRCA-UHFFFAOYSA-N

Smiles

COCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O

InChI

InChI=1S/C18H17NO4/c1-23-10-4-9-19-13-7-8-14(20)16-15(13)17(21)11-5-2-3-6-12(11)18(16)22/h2-3,5-8,19-20H,4,9-10H2,1H3

Property Name	Value
Molecular Formula	C18H17N1O4
Molecular Weight	311.12
AlogP	2.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.63
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H17N1O4

Molecular Weight

311.12

AlogP

2.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

75.63

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93982-26-4
NORMAN SUSDAT
PubChem	16205917
ChemSpider	17334100.0

Resources

Reference

CAS NUMBER

93982-26-4

NORMAN SUSDAT

PubChem

16205917

ChemSpider

17334100.0

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-HYDROXY-4-((3-METHOXYPROPYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References