EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2IK4UQ3ZGA
EPA CompTox	DTXSID50172403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2IK4UQ3ZGA

EPA CompTox

DTXSID50172403


InChI Key	CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Smiles	CCCCc1ccc(O)cc1O
InChI	InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3

InChI Key

CSHZYWUPJWVTMQ-UHFFFAOYSA-N

Smiles

CCCCc1ccc(O)cc1O

InChI

InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.1
AlogP	2.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.1

AlogP

2.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

40.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	18979-61-8
NORMAN SUSDAT
FDA SRS	2IK4UQ3ZGA
PubChem	205912
ChemSpider	178414.0

Resources

Reference

CAS NUMBER

18979-61-8

NORMAN SUSDAT

FDA SRS

2IK4UQ3ZGA

PubChem

205912

ChemSpider

178414.0

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-BUTYLRESORCINOL

Structure

Physicochemical Descriptors

Cross References