EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4H66FD94NP
EPA CompTox	DTXSID80885852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4H66FD94NP

EPA CompTox

DTXSID80885852


InChI Key	SFIQHFBITUEIBP-JTQLQIEISA-N
Smiles	CC(C)CC[C@@H](CO)C(C)C
InChI	InChI=1/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3

InChI Key

SFIQHFBITUEIBP-JTQLQIEISA-N

Smiles

CC(C)CC[C@@H](CO)C(C)C

InChI

InChI=1/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3

Property Name	Value
Molecular Formula	C10H22O
Molecular Weight	158.17
AlogP	2.69
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H22O

Molecular Weight

158.17

AlogP

2.69

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	41884-28-0
NORMAN SUSDAT
FDA SRS	4H66FD94NP

Resources

Reference

CAS NUMBER

41884-28-0

NORMAN SUSDAT

FDA SRS

4H66FD94NP

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

(R)-2-ISOPROPYL-5-METHYLHEXANOL

Structure

Physicochemical Descriptors

Cross References