EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PZZ24S4CQR
EPA CompTox	DTXSID70196323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PZZ24S4CQR

EPA CompTox

DTXSID70196323


InChI Key	VJMCKXPFVWESHW-UHFFFAOYSA-N
Smiles	CNc1cc(C(=O)N)c(N)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C16H13N3O3/c1-19-10-6-9(16(18)22)13(17)12-11(10)14(20)7-4-2-3-5-8(7)15(12)21/h2-6,19H,17H2,1H3,(H2,18,22)

InChI Key

VJMCKXPFVWESHW-UHFFFAOYSA-N

Smiles

CNc1cc(C(=O)N)c(N)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C16H13N3O3/c1-19-10-6-9(16(18)22)13(17)12-11(10)14(20)7-4-2-3-5-8(7)15(12)21/h2-6,19H,17H2,1H3,(H2,18,22)

Property Name	Value
Molecular Formula	C16H13N3O3
Molecular Weight	295.1
AlogP	1.97
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	116.27
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H13N3O3

Molecular Weight

295.1

AlogP

1.97

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

116.27

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4486-13-9
NORMAN SUSDAT
FDA SRS	PZZ24S4CQR
PubChem	78237
ChemSpider	70612.0

Resources

Reference

CAS NUMBER

4486-13-9

NORMAN SUSDAT

FDA SRS

PZZ24S4CQR

PubChem

78237

ChemSpider

70612.0

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-9,10-DIHYDRO-4-(METHYLAMINO)-9,10-DIOXOANTHRACENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References