EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40171581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40171581


InChI Key	HVRFWRROUIDGQO-RKDXNWHRSA-N
Smiles	CCC[C@@H](C)C[C@@H](C)CO
InChI	InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9-/m1/s1

InChI Key

HVRFWRROUIDGQO-RKDXNWHRSA-N

Smiles

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

InChI

InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9-/m1/s1

Property Name	Value
Molecular Formula	C9H20O1
Molecular Weight	144.15
AlogP	2.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H20O1

Molecular Weight

144.15

AlogP

2.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	18450-73-2
NORMAN SUSDAT
PubChem	87650
ChemSpider	8743.0

Resources

Reference

CAS NUMBER

18450-73-2

NORMAN SUSDAT

PubChem

87650

ChemSpider

8743.0

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

(R,R)-(+)-2,4-DIMETHYLHEPTAN-1-OL

Structure

Physicochemical Descriptors

Cross References