EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ROZ1V94YZK
EPA CompTox	DTXSID9029302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ROZ1V94YZK

EPA CompTox

DTXSID9029302


InChI Key	YLQLIQIAXYRMDL-UHFFFAOYSA-N
Smiles	CCCCCC(CO)CCC
InChI	InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3

InChI Key

YLQLIQIAXYRMDL-UHFFFAOYSA-N

Smiles

CCCCCC(CO)CCC

InChI

InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3

Property Name	Value
Molecular Formula	C10H22O1
Molecular Weight	158.17
AlogP	2.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H22O1

Molecular Weight

158.17

AlogP

2.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	10042-59-8
NORMAN SUSDAT
FDA SRS	ROZ1V94YZK
PubChem	24847
ChemSpider	23230.0

Resources

Reference

CAS NUMBER

10042-59-8

NORMAN SUSDAT

FDA SRS

ROZ1V94YZK

PubChem

24847

ChemSpider

23230.0

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, 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-PROPYL-1-HEPTANOL

Structure

Physicochemical Descriptors

Cross References