EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00235012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00235012


InChI Key	QYLBEZABIATHBC-NSHDSACASA-N
Smiles	CN(C)C(=O)C1CCC(=O)N1C(=O)c1ccc(Br)cc1
InChI	InChI=1S/C14H15BrN2O3/c1-16(2)14(20)11-7-8-12(18)17(11)13(19)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1

InChI Key

QYLBEZABIATHBC-NSHDSACASA-N

Smiles

CN(C)C(=O)C1CCC(=O)N1C(=O)c1ccc(Br)cc1

InChI

InChI=1S/C14H15BrN2O3/c1-16(2)14(20)11-7-8-12(18)17(11)13(19)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1

Property Name	Value
Molecular Formula	C14H15Br1N2O3
Molecular Weight	338.03
AlogP	1.67
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	57.69
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H15Br1N2O3

Molecular Weight

338.03

AlogP

1.67

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

57.69

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	85711-93-9
NORMAN SUSDAT
PubChem	21149657
ChemSpider	2287681.0

Resources

Reference

CAS NUMBER

85711-93-9

NORMAN SUSDAT

PubChem

21149657

ChemSpider

2287681.0

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

(S)-1-(4-BROMOBENZOYL)-N,N-DIMETHYL-5-OXOPYRROLIDINE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References