EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form


InChI Key	ZNDWHVGHGXQGDS-UHFFFAOYSA-N
Smiles	COCC(Br)C(=O)NCc1ccccc1
InChI	InChI=1S/C11H14BrNO2/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)

InChI Key

ZNDWHVGHGXQGDS-UHFFFAOYSA-N

Smiles

COCC(Br)C(=O)NCc1ccccc1

InChI

InChI=1S/C11H14BrNO2/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H14Br1N1O2
Molecular Weight	271.02
AlogP	2.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	41.82
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14Br1N1O2

Molecular Weight

271.02

AlogP

2.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

41.82

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	705283-58-5
NORMAN SUSDAT
PubChem	67361339
ChemSpider	29303353.0

Resources

Reference

CAS NUMBER

705283-58-5

NORMAN SUSDAT

PubChem

67361339

ChemSpider

29303353.0

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

N-BENZYL-2-BROMO-3-METHOXYPROPANAMIDE

Structure

Physicochemical Descriptors

Cross References