EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7BV963929F
EPA CompTox	DTXSID0067765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7BV963929F

EPA CompTox

DTXSID0067765


InChI Key	QWSTVRJDZCXFKN-UHFFFAOYSA-N
Smiles	CCCCCOc1ccc(C)cc1
InChI	InChI=1S/C12H18O/c1-3-4-5-10-13-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

InChI Key

QWSTVRJDZCXFKN-UHFFFAOYSA-N

Smiles

CCCCCOc1ccc(C)cc1

InChI

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

Property Name	Value
Molecular Formula	C12H18O1
Molecular Weight	178.14
AlogP	3.56
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	9.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H18O1

Molecular Weight

178.14

AlogP

3.56

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

9.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	33426-70-9
NORMAN SUSDAT
FDA SRS	7BV963929F
PubChem	118478
ChemSpider	105895.0

Resources

Reference

CAS NUMBER

33426-70-9

NORMAN SUSDAT

FDA SRS

7BV963929F

PubChem

118478

ChemSpider

105895.0

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

4-PENTOXYTOLUENE

Structure

Physicochemical Descriptors

Cross References