EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	88R726QBG3
EPA CompTox	DTXSID00165522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

88R726QBG3

EPA CompTox

DTXSID00165522


InChI Key	VPUMFVBIIVCLPO-UHFFFAOYSA-N
Smiles	CNc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(C)C)cc1
InChI	InChI=1S/C18H18N2O2/c1-10(2)20-14-9-8-13(19-3)15-16(14)18(22)12-7-5-4-6-11(12)17(15)21/h4-10,19-20H,1-3H3

InChI Key

VPUMFVBIIVCLPO-UHFFFAOYSA-N

Smiles

CNc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(C)C)cc1

InChI

InChI=1S/C18H18N2O2/c1-10(2)20-14-9-8-13(19-3)15-16(14)18(22)12-7-5-4-6-11(12)17(15)21/h4-10,19-20H,1-3H3

Property Name	Value
Molecular Formula	C18H18N2O2
Molecular Weight	294.14
AlogP	3.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	58.2
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H18N2O2

Molecular Weight

294.14

AlogP

3.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

58.2

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	15403-56-2
NORMAN SUSDAT
FDA SRS	88R726QBG3
PubChem	84896
ChemSpider	76586.0

Resources

Reference

CAS NUMBER

15403-56-2

NORMAN SUSDAT

FDA SRS

88R726QBG3

PubChem

84896

ChemSpider

76586.0

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-(METHYLAMINO)-4-((1-METHYLETHYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References