EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40174097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40174097


InChI Key	DCFOEKQHOISDOS-UHFFFAOYSA-N
Smiles	COCCCNc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1O
InChI	InChI=1S/C18H17NO5/c1-24-8-4-7-19-12-9-13(20)14-15(18(12)23)17(22)11-6-3-2-5-10(11)16(14)21/h2-3,5-6,9,19-20,23H,4,7-8H2,1H3

InChI Key

DCFOEKQHOISDOS-UHFFFAOYSA-N

Smiles

COCCCNc1cc(O)c2C(=O)c3c(cccc3)C(=O)c2c1O

InChI

InChI=1S/C18H17NO5/c1-24-8-4-7-19-12-9-13(20)14-15(18(12)23)17(22)11-6-3-2-5-10(11)16(14)21/h2-3,5-6,9,19-20,23H,4,7-8H2,1H3

Property Name	Value
Molecular Formula	C18H17N1O5
Molecular Weight	327.11
AlogP	2.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	95.86
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H17N1O5

Molecular Weight

327.11

AlogP

2.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

95.86

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	20253-60-5
NORMAN SUSDAT
PubChem	88436
ChemSpider	79788.0

Resources

Reference

CAS NUMBER

20253-60-5

NORMAN SUSDAT

PubChem

88436

ChemSpider

79788.0

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

1,4-DIHYDROXY-2-((3-METHOXYPROPYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References