EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3J020II895
EPA CompTox	DTXSID80152551

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3J020II895

EPA CompTox

DTXSID80152551


InChI Key	LPCJHUPMQKSPDC-UHFFFAOYSA-N
Smiles	CCc1cc(CC)cc(O)c1
InChI	InChI=1S/C10H14O/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7,11H,3-4H2,1-2H3

InChI Key

LPCJHUPMQKSPDC-UHFFFAOYSA-N

Smiles

CCc1cc(CC)cc(O)c1

InChI

InChI=1S/C10H14O/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7,11H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C10H14O1
Molecular Weight	150.1
AlogP	2.52
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H14O1

Molecular Weight

150.1

AlogP

2.52

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1197-34-8
NORMAN SUSDAT
FDA SRS	3J020II895
PubChem	33660
ChemSpider	31044.0

Resources

Reference

CAS NUMBER

1197-34-8

NORMAN SUSDAT

FDA SRS

3J020II895

PubChem

33660

ChemSpider

31044.0

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

3,5-DIETHYLPHENOL

Structure

Physicochemical Descriptors

Cross References