EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UL96DKB3AF
EPA CompTox	DTXSID80227874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UL96DKB3AF

EPA CompTox

DTXSID80227874


InChI Key	HDTBGSPQYIYDES-UHFFFAOYSA-N
Smiles	BrCCn1c(=O)[nH]c2c(cccc2)c1=O
InChI	InChI=1S/C10H9BrN2O2/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

HDTBGSPQYIYDES-UHFFFAOYSA-N

Smiles

BrCCn1c(=O)[nH]c2c(cccc2)c1=O

InChI

InChI=1S/C10H9BrN2O2/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	C10H9Br1N2O2
Molecular Weight	267.98
AlogP	1.5
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

C10H9Br1N2O2

Molecular Weight

267.98

AlogP

1.5

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	77093-96-0
NORMAN SUSDAT
FDA SRS	UL96DKB3AF
PubChem	5743651
ChemSpider	4675451.0

Resources

Reference

CAS NUMBER

77093-96-0

NORMAN SUSDAT

FDA SRS

UL96DKB3AF

PubChem

5743651

ChemSpider

4675451.0

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

Structure

Physicochemical Descriptors

Cross References