EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P68RFU77XE
EPA CompTox	DTXSID50190763

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P68RFU77XE

EPA CompTox

DTXSID50190763


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

InChI Key

JPUIYNHIEXIFMV-UHFFFAOYSA-N

Smiles

CC(C)CCC(C)(C)O

InChI

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

Property Name	Value
Molecular Formula	C8H18O1
Molecular Weight	130.14
AlogP	2.19
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

2.19

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	3730-60-7
NORMAN SUSDAT
FDA SRS	P68RFU77XE
PubChem	19506
ChemSpider	18380.0

Resources

Reference

CAS NUMBER

3730-60-7

NORMAN SUSDAT

FDA SRS

P68RFU77XE

PubChem

19506

ChemSpider

18380.0

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

2,5-DIMETHYLHEXAN-2-OL

Structure

Physicochemical Descriptors

Cross References