EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99D9SW8Q6W
EPA CompTox	DTXSID50234696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99D9SW8Q6W

EPA CompTox

DTXSID50234696


InChI Key	FYKXTNSLMJWQBE-UHFFFAOYSA-N
Smiles	COc1c2cccc3c(=O)n(c4c(C)[nH]nc4C)c(=O)c(cc1)c23
InChI	InChI=1S/C18H15N3O3/c1-9-16(10(2)20-19-9)21-17(22)12-6-4-5-11-14(24-3)8-7-13(15(11)12)18(21)23/h4-8H,1-3H3,(H,19,20)

InChI Key

FYKXTNSLMJWQBE-UHFFFAOYSA-N

Smiles

COc1c2cccc3c(=O)n(c4c(C)[nH]nc4C)c(=O)c(cc1)c23

InChI

InChI=1S/C18H15N3O3/c1-9-16(10(2)20-19-9)21-17(22)12-6-4-5-11-14(24-3)8-7-13(15(11)12)18(21)23/h4-8H,1-3H3,(H,19,20)

Property Name	Value
Molecular Formula	C18H15N3O3
Molecular Weight	321.11
AlogP	2.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	75.29
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H15N3O3

Molecular Weight

321.11

AlogP

2.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

75.29

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	85480-81-5
NORMAN SUSDAT
FDA SRS	99D9SW8Q6W
PubChem	56843168
ChemSpider	21164995.0

Resources

Reference

CAS NUMBER

85480-81-5

NORMAN SUSDAT

FDA SRS

99D9SW8Q6W

PubChem

56843168

ChemSpider

21164995.0

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

2-(3,5-DIMETHYL-1H-PYRAZOL-4-YL)-6-METHOXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References