EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BHNQPLPANNDEGL-UHFFFAOYSA-N
Smiles	CCCCCCCCc1ccc(OCCO)cc1
InChI	InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3

InChI Key

BHNQPLPANNDEGL-UHFFFAOYSA-N

Smiles

CCCCCCCCc1ccc(OCCO)cc1

InChI

InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3

Property Name	Value
Molecular Formula	C16H26O2
Molecular Weight	250.19
AlogP	3.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	29.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H26O2

Molecular Weight

250.19

AlogP

3.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

29.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	26636-32-8
NORMAN SUSDAT
PubChem	94543
ChemSpider	85317.0

Resources

Reference

CAS NUMBER

26636-32-8

NORMAN SUSDAT

PubChem

94543

ChemSpider

85317.0

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

OCTYLPHENOLMONOETHOXYLAT (OP1EO)

Structure

Physicochemical Descriptors

Cross References