EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8SS68TDWJ
EPA CompTox	DTXSID7044895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8SS68TDWJ

EPA CompTox

DTXSID7044895


InChI Key	WHWMOMRHHQLBQQ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)c1ccc(O)cc1
InChI	InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3

InChI Key

WHWMOMRHHQLBQQ-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)c1ccc(O)cc1

InChI

InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3

Property Name	Value
Molecular Formula	C11H14O3
Molecular Weight	194.09
AlogP	2.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14O3

Molecular Weight

194.09

AlogP

2.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	25804-49-3
NORMAN SUSDAT
FDA SRS	B8SS68TDWJ
PubChem	117640
ChemSpider	105128.0

Resources

Reference

CAS NUMBER

25804-49-3

NORMAN SUSDAT

FDA SRS

B8SS68TDWJ

PubChem

117640

ChemSpider

105128.0

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

TERT-BUTYL 4-HYDROXYBENZOATE

Structure

Physicochemical Descriptors

Cross References