EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C8N42EH58L
EPA CompTox	DTXSID5057757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C8N42EH58L

EPA CompTox

DTXSID5057757


InChI Key	HWFSVCPXNLEACG-UHFFFAOYSA-N
Smiles	ClCCn1c(=O)[nH]c2c(cccc2)c1=O
InChI	InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)

InChI Key

HWFSVCPXNLEACG-UHFFFAOYSA-N

Smiles

ClCCn1c(=O)[nH]c2c(cccc2)c1=O

InChI

InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)

Property Name	Value
Molecular Formula	C10H9Cl1N2O2
Molecular Weight	224.04
AlogP	1.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.12
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H9Cl1N2O2

Molecular Weight

224.04

AlogP

1.34

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.12

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5081-87-8
NORMAN SUSDAT
FDA SRS	C8N42EH58L
PubChem	78766
ChemSpider	71105.0

Resources

Reference

CAS NUMBER

5081-87-8

NORMAN SUSDAT

FDA SRS

C8N42EH58L

PubChem

78766

ChemSpider

71105.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(2-CHLOROETHYL)QUINAZOLINE-2,4(1H,3H)-DIONE

Structure

Physicochemical Descriptors

Cross References