EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KCK4D3H7MA
EPA CompTox	DTXSID80193323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KCK4D3H7MA

EPA CompTox

DTXSID80193323


InChI Key	FOTVEZWKOYVUKP-UHFFFAOYSA-N
Smiles	CNc1c2C(=O)c3c(N)ccc(O)c3C(=O)c2c(NC)cc1
InChI	InChI=1S/C16H15N3O3/c1-18-8-4-5-9(19-2)13-12(8)15(21)11-7(17)3-6-10(20)14(11)16(13)22/h3-6,18-20H,17H2,1-2H3

InChI Key

FOTVEZWKOYVUKP-UHFFFAOYSA-N

Smiles

CNc1c2C(=O)c3c(N)ccc(O)c3C(=O)c2c(NC)cc1

InChI

InChI=1S/C16H15N3O3/c1-18-8-4-5-9(19-2)13-12(8)15(21)11-7(17)3-6-10(20)14(11)16(13)22/h3-6,18-20H,17H2,1-2H3

Property Name	Value
Molecular Formula	C16H15N3O3
Molecular Weight	297.11
AlogP	1.83
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	104.45
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H15N3O3

Molecular Weight

297.11

AlogP

1.83

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

104.45

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	40317-69-9
NORMAN SUSDAT
FDA SRS	KCK4D3H7MA
PubChem	16205119
ChemSpider	17333359.0

Resources

Reference

CAS NUMBER

40317-69-9

NORMAN SUSDAT

FDA SRS

KCK4D3H7MA

PubChem

16205119

ChemSpider

17333359.0

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-AMINO-4-HYDROXY-5,8-BIS(METHYLAMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References