EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7L3M6Y04NC
EPA CompTox	DTXSID8059001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7L3M6Y04NC

EPA CompTox

DTXSID8059001


InChI Key	XPNGNIFUDRPBFJ-UHFFFAOYSA-N
Smiles	Cc1c(CO)cccc1
InChI	InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

InChI Key

XPNGNIFUDRPBFJ-UHFFFAOYSA-N

Smiles

Cc1c(CO)cccc1

InChI

InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

Property Name	Value
Molecular Formula	C8H10O1
Molecular Weight	122.07
AlogP	1.49
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H10O1

Molecular Weight

122.07

AlogP

1.49

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	89-95-2
NORMAN SUSDAT
FDA SRS	7L3M6Y04NC
PubChem	6994
ChemSpider	6728.0

Resources

Reference

CAS NUMBER

89-95-2

NORMAN SUSDAT

FDA SRS

7L3M6Y04NC

PubChem

6994

ChemSpider

6728.0

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-METHYLBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References