EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8WL3HZ5FB3
EPA CompTox	DTXSID80166537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8WL3HZ5FB3

EPA CompTox

DTXSID80166537


InChI Key	DTTDXHDYTWQDCS-UHFFFAOYSA-N
Smiles	OC1(CCCCC1)c1ccccc1
InChI	InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2

InChI Key

DTTDXHDYTWQDCS-UHFFFAOYSA-N

Smiles

OC1(CCCCC1)c1ccccc1

InChI

InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2

Property Name	Value
Molecular Formula	C12H16O1
Molecular Weight	176.12
AlogP	2.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H16O1

Molecular Weight

176.12

AlogP

2.84

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1589-60-2
NORMAN SUSDAT
FDA SRS	8WL3HZ5FB3
PubChem	15319
ChemSpider	14582.0

Resources

Reference

CAS NUMBER

1589-60-2

NORMAN SUSDAT

FDA SRS

8WL3HZ5FB3

PubChem

15319

ChemSpider

14582.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

CYCLOHEXANOL, 1-PHENYL-

Structure

Physicochemical Descriptors

Cross References