EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	WU4KME5B3X
EPA CompTox	DTXSID7022332

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

WU4KME5B3X

EPA CompTox

DTXSID7022332


InChI Key	ZUTYZAFDFLLILI-UHFFFAOYSA-N
Smiles	CCC(C)c1ccc(O)cc1
InChI	InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

InChI Key

ZUTYZAFDFLLILI-UHFFFAOYSA-N

Smiles

CCC(C)c1ccc(O)cc1

InChI

InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H14O1
Molecular Weight	150.1
AlogP	2.91
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H14O1

Molecular Weight

150.1

AlogP

2.91

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	99-71-8
NORMAN SUSDAT
FDA SRS	WU4KME5B3X
PubChem	7453
ChemSpider	7173.0

Resources

Reference

CAS NUMBER

99-71-8

NORMAN SUSDAT

FDA SRS

WU4KME5B3X

PubChem

7453

ChemSpider

7173.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(BUTAN-2-YL)PHENOL

Structure

Physicochemical Descriptors

Cross References