EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AE3KTL7253
EPA CompTox	DTXSID40199487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AE3KTL7253

EPA CompTox

DTXSID40199487


InChI Key	HXCIWXCKKJLNMH-UHFFFAOYSA-N
Smiles	CC(C)(C)Oc1ccc(CO)cc1
InChI	InChI=1S/C11H16O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3

InChI Key

HXCIWXCKKJLNMH-UHFFFAOYSA-N

Smiles

CC(C)(C)Oc1ccc(CO)cc1

InChI

InChI=1S/C11H16O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3

Property Name	Value
Molecular Formula	C11H16O2
Molecular Weight	180.12
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H16O2

Molecular Weight

180.12

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	51503-08-3
NORMAN SUSDAT
FDA SRS	AE3KTL7253
PubChem	3016675
ChemSpider	218756.0

Resources

Reference

CAS NUMBER

51503-08-3

NORMAN SUSDAT

FDA SRS

AE3KTL7253

PubChem

3016675

ChemSpider

218756.0

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

P-TERT-BUTOXYBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References