EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NA0ATV0SQD
EPA CompTox	DTXSID20191181

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NA0ATV0SQD

EPA CompTox

DTXSID20191181


InChI Key	GFIYIIRFIODLLU-UHFFFAOYSA-N
Smiles	OC(=O)C(CCBr)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)

InChI Key

GFIYIIRFIODLLU-UHFFFAOYSA-N

Smiles

OC(=O)C(CCBr)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)

Property Name	Value
Molecular Formula	C16H15Br1O2
Molecular Weight	318.03
AlogP	3.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	37.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H15Br1O2

Molecular Weight

318.03

AlogP

3.84

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

37.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	37742-98-6
NORMAN SUSDAT
FDA SRS	NA0ATV0SQD
PubChem	2756959
ChemSpider	2037719.0

Resources

Reference

CAS NUMBER

37742-98-6

NORMAN SUSDAT

FDA SRS

NA0ATV0SQD

PubChem

2756959

ChemSpider

2037719.0

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

4-BROMO-2,2-DIPHENYLBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References