EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40948331

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40948331


InChI Key	FAPQAMNNSKCDTL-UHFFFAOYSA-N
Smiles	OCC(CO)(CC)C(C)CC
InChI	InChI=1/C9H20O2/c1-4-8(3)9(5-2,6-10)7-11/h8,10-11H,4-7H2,1-3H3

InChI Key

FAPQAMNNSKCDTL-UHFFFAOYSA-N

Smiles

OCC(CO)(CC)C(C)CC

InChI

InChI=1/C9H20O2/c1-4-8(3)9(5-2,6-10)7-11/h8,10-11H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C9H20O2
Molecular Weight	160.15
AlogP	1.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	40.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H20O2

Molecular Weight

160.15

AlogP

1.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

40.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	25450-89-9
NORMAN SUSDAT
PubChem	117239

Resources

Reference

CAS NUMBER

25450-89-9

NORMAN SUSDAT

PubChem

117239

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

2-SEC-BUTYL-2-ETHYLPROPANE-1,3-DIOL

Structure

Physicochemical Descriptors

Cross References