EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5KNC2TSW9G
EPA CompTox	DTXSID80178958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5KNC2TSW9G

EPA CompTox

DTXSID80178958


InChI Key	JSHLOPGSDZTEGQ-UHFFFAOYSA-N
Smiles	COc1c(OCc2ccccc2)ccc(C=O)c1
InChI	InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3

InChI Key

JSHLOPGSDZTEGQ-UHFFFAOYSA-N

Smiles

COc1c(OCc2ccccc2)ccc(C=O)c1

InChI

InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.09
AlogP	3.09
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	35.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14O3

Molecular Weight

242.09

AlogP

3.09

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

35.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2426-87-1
NORMAN SUSDAT
FDA SRS	5KNC2TSW9G
PubChem	75506
ChemSpider	68034.0

Resources

Reference

CAS NUMBER

2426-87-1

NORMAN SUSDAT

FDA SRS

5KNC2TSW9G

PubChem

75506

ChemSpider

68034.0

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

BENZYLVANILLIN

Structure

Physicochemical Descriptors

Cross References