EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TP4085FL43
EPA CompTox	DTXSID8062654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TP4085FL43

EPA CompTox

DTXSID8062654


InChI Key	WALBTDFSFTVXII-UHFFFAOYSA-N
Smiles	Cc1c(C)c(C)c(O)c(C)c1C
InChI	InChI=1S/C11H16O/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3

InChI Key

WALBTDFSFTVXII-UHFFFAOYSA-N

Smiles

Cc1c(C)c(C)c(O)c(C)c1C

InChI

InChI=1S/C11H16O/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3

Property Name	Value
Molecular Formula	C11H16O1
Molecular Weight	164.12
AlogP	2.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H16O1

Molecular Weight

164.12

AlogP

2.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2819-86-5
NORMAN SUSDAT
FDA SRS	TP4085FL43
PubChem	17783
ChemSpider	16804.0

Resources

Reference

CAS NUMBER

2819-86-5

NORMAN SUSDAT

FDA SRS

TP4085FL43

PubChem

17783

ChemSpider

16804.0

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

PHENOL, PENTAMETHYL-

Structure

Physicochemical Descriptors

Cross References