EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IX60R7GK8R
EPA CompTox	DTXSID6073158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IX60R7GK8R

EPA CompTox

DTXSID6073158


InChI Key	CWPPDTVYIJETDF-UHFFFAOYSA-N
Smiles	CC(C)CC(C)(C)CO
InChI	InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3

InChI Key

CWPPDTVYIJETDF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C8H18O1
Molecular Weight	130.14
AlogP	2.05
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H18O1

Molecular Weight

130.14

AlogP

2.05

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	123-44-4
NORMAN SUSDAT
FDA SRS	IX60R7GK8R
PubChem	31258
ChemSpider	28998.0

Resources

Reference

CAS NUMBER

123-44-4

NORMAN SUSDAT

FDA SRS

IX60R7GK8R

PubChem

31258

ChemSpider

28998.0

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...

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Last update: Monday, 3 November 2025

1-PENTANOL, 2,2,4-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References