EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E2E77Z6DUK
EPA CompTox	DTXSID1062542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E2E77Z6DUK

EPA CompTox

DTXSID1062542


InChI Key	GPDYSJOGSNWMDZ-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)c1ccc(O)cc1
InChI	InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3

InChI Key

GPDYSJOGSNWMDZ-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)c1ccc(O)cc1

InChI

InChI=1S/C14H20O2/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11,15H,2-7H2,1H3

Property Name	Value
Molecular Formula	C14H20O2
Molecular Weight	220.15
AlogP	3.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H20O2

Molecular Weight

220.15

AlogP

3.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2589-73-3
NORMAN SUSDAT
FDA SRS	E2E77Z6DUK
PubChem	75767
ChemSpider	68278.0

Resources

Reference

CAS NUMBER

2589-73-3

NORMAN SUSDAT

FDA SRS

E2E77Z6DUK

PubChem

75767

ChemSpider

68278.0

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

1-OCTANONE, 1-(4-HYDROXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References