EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7UXP4Z8EX9
EPA CompTox	DTXSID30181593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7UXP4Z8EX9

EPA CompTox

DTXSID30181593


InChI Key	IQWWTJDRVBWBEL-UHFFFAOYSA-N
Smiles	Cc1cc(CO)cc(C)c1
InChI	InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3

InChI Key

IQWWTJDRVBWBEL-UHFFFAOYSA-N

Smiles

Cc1cc(CO)cc(C)c1

InChI

InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3

Property Name	Value
Molecular Formula	C9H12O1
Molecular Weight	136.09
AlogP	1.8
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

1.8

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	27129-87-9
NORMAN SUSDAT
FDA SRS	7UXP4Z8EX9
PubChem	33706
ChemSpider	31081.0

Resources

Reference

CAS NUMBER

27129-87-9

NORMAN SUSDAT

FDA SRS

7UXP4Z8EX9

PubChem

33706

ChemSpider

31081.0

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-DIMETHYLBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References