EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V8HX9LJN4L
EPA CompTox	DTXSID1063190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V8HX9LJN4L

EPA CompTox

DTXSID1063190


InChI Key	HFRUPPHPJRZOCM-UHFFFAOYSA-N
Smiles	CCCCCCCCOc1ccc(O)cc1
InChI	InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3

InChI Key

HFRUPPHPJRZOCM-UHFFFAOYSA-N

Smiles

CCCCCCCCOc1ccc(O)cc1

InChI

InChI=1S/C14H22O2/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11,15H,2-7,12H2,1H3

Property Name	Value
Molecular Formula	C14H22O2
Molecular Weight	222.16
AlogP	4.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	29.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H22O2

Molecular Weight

222.16

AlogP

4.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

29.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3780-50-5
NORMAN SUSDAT
FDA SRS	V8HX9LJN4L
PubChem	77412
ChemSpider	69824.0

Resources

Reference

CAS NUMBER

3780-50-5

NORMAN SUSDAT

FDA SRS

V8HX9LJN4L

PubChem

77412

ChemSpider

69824.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENOL, 4-(OCTYLOXY)-

Structure

Physicochemical Descriptors

Cross References