EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30186927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30186927


InChI Key	SSIWUKJNWMCECS-UHFFFAOYSA-N
Smiles	COCCOc1cc(N)c2C(=O)c3c(cccc3)C(=O)c2c1N
InChI	InChI=1S/C17H16N2O4/c1-22-6-7-23-12-8-11(18)13-14(15(12)19)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8H,6-7,18-19H2,1H3

InChI Key

SSIWUKJNWMCECS-UHFFFAOYSA-N

Smiles

COCCOc1cc(N)c2C(=O)c3c(cccc3)C(=O)c2c1N

InChI

InChI=1S/C17H16N2O4/c1-22-6-7-23-12-8-11(18)13-14(15(12)19)17(21)10-5-3-2-4-9(10)16(13)20/h2-5,8H,6-7,18-19H2,1H3

Property Name	Value
Molecular Formula	C17H16N2O4
Molecular Weight	312.11
AlogP	1.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	104.64
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H16N2O4

Molecular Weight

312.11

AlogP

1.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

104.64

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	33304-48-2
NORMAN SUSDAT
PubChem	118430
ChemSpider	105849.0

Resources

Reference

CAS NUMBER

33304-48-2

NORMAN SUSDAT

PubChem

118430

ChemSpider

105849.0

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-DIAMINO-2-(2-METHOXYETHOXY)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References