EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZU34J4QL75
EPA CompTox	DTXSID0063995

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZU34J4QL75

EPA CompTox

DTXSID0063995


InChI Key	GWXUVWKBVROFDM-UHFFFAOYSA-N
Smiles	CCCCCCOc1ccc(C=O)cc1
InChI	InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3

InChI Key

GWXUVWKBVROFDM-UHFFFAOYSA-N

Smiles

CCCCCCOc1ccc(C=O)cc1

InChI

InChI=1S/C13H18O2/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9,11H,2-5,10H2,1H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5736-94-7
NORMAN SUSDAT
FDA SRS	ZU34J4QL75
PubChem	79816
ChemSpider	72109.0

Resources

Reference

CAS NUMBER

5736-94-7

NORMAN SUSDAT

FDA SRS

ZU34J4QL75

PubChem

79816

ChemSpider

72109.0

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

BENZALDEHYDE, 4-(HEXYLOXY)-

Structure

Physicochemical Descriptors

Cross References