EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AW7AQ6YW4H
EPA CompTox	DTXSID70186007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AW7AQ6YW4H

EPA CompTox

DTXSID70186007


InChI Key	NGTZRRAYYJFRDA-UHFFFAOYSA-N
Smiles	OC(=O)CNc1ccc(Br)cc1C(=O)O
InChI	InChI=1S/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)

InChI Key

NGTZRRAYYJFRDA-UHFFFAOYSA-N

Smiles

OC(=O)CNc1ccc(Br)cc1C(=O)O

InChI

InChI=1S/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)

Property Name	Value
Molecular Formula	C9H8Br1N1O4
Molecular Weight	272.96
AlogP	1.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	86.63
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H8Br1N1O4

Molecular Weight

272.96

AlogP

1.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

86.63

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	32253-75-1
NORMAN SUSDAT
FDA SRS	AW7AQ6YW4H
PubChem	95158
ChemSpider	85865.0

Resources

Reference

CAS NUMBER

32253-75-1

NORMAN SUSDAT

FDA SRS

AW7AQ6YW4H

PubChem

95158

ChemSpider

85865.0

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-(4-BROMO-2-CARBOXYPHENYL)GLYCINE

Structure

Physicochemical Descriptors

Cross References