EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L4679W99NC
EPA CompTox	DTXSID30191879

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L4679W99NC

EPA CompTox

DTXSID30191879


InChI Key	AVVVXUXMKWPKAJ-UHFFFAOYSA-N
Smiles	CCc1c(O)ccc(C)c1
InChI	InChI=1S/C9H12O/c1-3-8-6-7(2)4-5-9(8)10/h4-6,10H,3H2,1-2H3

InChI Key

AVVVXUXMKWPKAJ-UHFFFAOYSA-N

Smiles

CCc1c(O)ccc(C)c1

InChI

InChI=1S/C9H12O/c1-3-8-6-7(2)4-5-9(8)10/h4-6,10H,3H2,1-2H3

Property Name	Value
Molecular Formula	C9H12O1
Molecular Weight	136.09
AlogP	2.26
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H12O1

Molecular Weight

136.09

AlogP

2.26

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	3855-26-3
NORMAN SUSDAT
FDA SRS	L4679W99NC
PubChem	77462
ChemSpider	69871.0

Resources

Reference

CAS NUMBER

3855-26-3

NORMAN SUSDAT

FDA SRS

L4679W99NC

PubChem

77462

ChemSpider

69871.0

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

2-ETHYL-P-CRESOL

Structure

Physicochemical Descriptors

Cross References