EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B68WA78W6C
EPA CompTox	DTXSID80240109

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B68WA78W6C

EPA CompTox

DTXSID80240109


InChI Key	FWQNVJNDLOHEOS-UHFFFAOYSA-N
Smiles	Cc1c(CBr)c(C)c(O)c(c1)C(C)(C)C
InChI	InChI=1S/C13H19BrO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3

InChI Key

FWQNVJNDLOHEOS-UHFFFAOYSA-N

Smiles

Cc1c(CBr)c(C)c(O)c(c1)C(C)(C)C

InChI

InChI=1S/C13H19BrO/c1-8-6-11(13(3,4)5)12(15)9(2)10(8)7-14/h6,15H,7H2,1-5H3

Property Name	Value
Molecular Formula	C13H19Br1O1
Molecular Weight	270.06
AlogP	4.2
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H19Br1O1

Molecular Weight

270.06

AlogP

4.2

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93982-04-8
NORMAN SUSDAT
FDA SRS	B68WA78W6C
PubChem	21391627
ChemSpider	15430588.0

Resources

Reference

CAS NUMBER

93982-04-8

NORMAN SUSDAT

FDA SRS

B68WA78W6C

PubChem

21391627

ChemSpider

15430588.0

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

3-(BROMOMETHYL)-6-(TERT-BUTYL)-2,4-XYLENOL

Structure

Physicochemical Descriptors

Cross References