EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60915909

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60915909


InChI Key	NCWUPLBOJNBYDZ-UHFFFAOYSA-N
Smiles	OC(OCCC=1C=CC=CC1)COC2C=CC=CC2(C)CCCC
InChI	InChI=1/C21H30O3/c1-3-4-14-21(2)15-9-8-12-19(21)24-17-20(22)23-16-13-18-10-6-5-7-11-18/h5-12,15,19-20,22H,3-4,13-14,16-17H2,1-2H3

InChI Key

NCWUPLBOJNBYDZ-UHFFFAOYSA-N

Smiles

OC(OCCC=1C=CC=CC1)COC2C=CC=CC2(C)CCCC

InChI

InChI=1/C21H30O3/c1-3-4-14-21(2)15-9-8-12-19(21)24-17-20(22)23-16-13-18-10-6-5-7-11-18/h5-12,15,19-20,22H,3-4,13-14,16-17H2,1-2H3

Property Name	Value
Molecular Formula	C21H30O3
Molecular Weight	330.22
AlogP	4.27
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	38.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H30O3

Molecular Weight

330.22

AlogP

4.27

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

38.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94247-88-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

94247-88-8

NORMAN SUSDAT

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-(BUTYL-2-METHYLPHENOXY)-1-(2-PHENYLETHOXY)ETHANOL

Structure

Physicochemical Descriptors

Cross References