EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ME3I28O0TC
EPA CompTox	DTXSID50150847

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ME3I28O0TC

EPA CompTox

DTXSID50150847


InChI Key	YHXCWNQNVMAENQ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(CBr)C=C1
InChI	InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3

InChI Key

YHXCWNQNVMAENQ-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)C1=CC=CC=C1C1=CC=C(CBr)C=C1

InChI

InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3

Property Name	Value
Molecular Formula	C18H19Br1O2
Molecular Weight	346.06
AlogP	5.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H19Br1O2

Molecular Weight

346.06

AlogP

5.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	114772-40-6
NORMAN SUSDAT
FDA SRS	ME3I28O0TC
PubChem	9906257
ChemSpider	8081909.0

Resources

Reference

CAS NUMBER

114772-40-6

NORMAN SUSDAT

FDA SRS

ME3I28O0TC

PubChem

9906257

ChemSpider

8081909.0

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

TERT-BUTYL 4'-(BROMOMETHYL)BIPHENYL-2-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References