EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2071077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2071077


InChI Key	QTWMLLOLEYPWJU-UHFFFAOYSA-N
Smiles	CCc1cc(cc(O)c1C)C(C)C
InChI	InChI=1S/C12H18O/c1-5-10-6-11(8(2)3)7-12(13)9(10)4/h6-8,13H,5H2,1-4H3

InChI Key

QTWMLLOLEYPWJU-UHFFFAOYSA-N

Smiles

CCc1cc(cc(O)c1C)C(C)C

InChI

InChI=1S/C12H18O/c1-5-10-6-11(8(2)3)7-12(13)9(10)4/h6-8,13H,5H2,1-4H3

Property Name	Value
Molecular Formula	C12H18O1
Molecular Weight	178.14
AlogP	3.39
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H18O1

Molecular Weight

178.14

AlogP

3.39

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68084-51-5
NORMAN SUSDAT
PubChem	106565
ChemSpider	95925.0

Resources

Reference

CAS NUMBER

68084-51-5

NORMAN SUSDAT

PubChem

106565

ChemSpider

95925.0

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, ETHYL-2-METHYL-5-(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References