EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8PZ68KVY2P
EPA CompTox	DTXSID00236665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8PZ68KVY2P

EPA CompTox

DTXSID00236665


InChI Key	WVNVMLQIFKCIQC-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C1(OCCO1)c1cccc(Br)n1
InChI	InChI=1S/C15H14BrNO2/c1-11-5-7-12(8-6-11)15(18-9-10-19-15)13-3-2-4-14(16)17-13/h2-8H,9-10H2,1H3

InChI Key

WVNVMLQIFKCIQC-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C1(OCCO1)c1cccc(Br)n1

InChI

InChI=1S/C15H14BrNO2/c1-11-5-7-12(8-6-11)15(18-9-10-19-15)13-3-2-4-14(16)17-13/h2-8H,9-10H2,1H3

Property Name	Value
Molecular Formula	C15H14Br1N1O2
Molecular Weight	319.02
AlogP	3.4
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	31.35
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14Br1N1O2

Molecular Weight

319.02

AlogP

3.4

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

31.35

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	87848-96-2
NORMAN SUSDAT
FDA SRS	8PZ68KVY2P
PubChem	11971031
ChemSpider	10144412.0

Resources

Reference

CAS NUMBER

87848-96-2

NORMAN SUSDAT

FDA SRS

8PZ68KVY2P

PubChem

11971031

ChemSpider

10144412.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BROMO-6-(2-(P-TOLYL)-1,3-DIOXOLAN-2-YL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References