EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VQG2G776PS
EPA CompTox	DTXSID40203033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VQG2G776PS

EPA CompTox

DTXSID40203033


InChI Key	VKJCJJYNVIYVQR-UHFFFAOYSA-N
Smiles	BrCCCN1C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2

InChI Key

VKJCJJYNVIYVQR-UHFFFAOYSA-N

Smiles

BrCCCN1C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2

Property Name	Value
Molecular Formula	C11H10Br1N1O2
Molecular Weight	266.99
AlogP	2.07
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	37.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H10Br1N1O2

Molecular Weight

266.99

AlogP

2.07

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

37.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5460-29-7
NORMAN SUSDAT
FDA SRS	VQG2G776PS
PubChem	21611
ChemSpider	20311.0

Resources

Reference

CAS NUMBER

5460-29-7

NORMAN SUSDAT

FDA SRS

VQG2G776PS

PubChem

21611

ChemSpider

20311.0

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

N-3-BROMOPROPYLPHTHALIMIDE

Structure

Physicochemical Descriptors

Cross References