EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70181496

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70181496


InChI Key	HVXRCAWUNAOCTA-UHFFFAOYSA-N
Smiles	CC(C)CCCCCc1ccc(O)cc1
InChI	InChI=1S/C14H22O/c1-12(2)6-4-3-5-7-13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3

InChI Key

HVXRCAWUNAOCTA-UHFFFAOYSA-N

Smiles

CC(C)CCCCCc1ccc(O)cc1

InChI

InChI=1S/C14H22O/c1-12(2)6-4-3-5-7-13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C14H22O1
Molecular Weight	206.17
AlogP	4.15
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H22O1

Molecular Weight

206.17

AlogP

4.15

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	27013-89-4
NORMAN SUSDAT
PubChem	168643
ChemSpider	147519.0

Resources

Reference

CAS NUMBER

27013-89-4

NORMAN SUSDAT

PubChem

168643

ChemSpider

147519.0

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, P-ISOOCTYL-

Structure

Physicochemical Descriptors

Cross References