EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PL312YEG7F
EPA CompTox	DTXSID5063994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PL312YEG7F

EPA CompTox

DTXSID5063994


InChI Key	YAPVGSXODFOBBR-UHFFFAOYSA-N
Smiles	CCCCCOc1ccc(C=O)cc1
InChI	InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3

InChI Key

YAPVGSXODFOBBR-UHFFFAOYSA-N

Smiles

CCCCCOc1ccc(C=O)cc1

InChI

InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	3.07
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

3.07

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5736-91-4
NORMAN SUSDAT
FDA SRS	PL312YEG7F
PubChem	79815
ChemSpider	72108.0

Resources

Reference

CAS NUMBER

5736-91-4

NORMAN SUSDAT

FDA SRS

PL312YEG7F

PubChem

79815

ChemSpider

72108.0

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-(PENTYLOXY)-

Structure

Physicochemical Descriptors

Cross References