EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K1S6OB2GNN
EPA CompTox	DTXSID30168783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K1S6OB2GNN

EPA CompTox

DTXSID30168783


InChI Key	JAICGBJIBWDEIZ-UHFFFAOYSA-N
Smiles	O=Cc1cccc(OCc2ccccc2)c1
InChI	InChI=1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2

InChI Key

JAICGBJIBWDEIZ-UHFFFAOYSA-N

Smiles

O=Cc1cccc(OCc2ccccc2)c1

InChI

InChI=1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1700-37-4
NORMAN SUSDAT
FDA SRS	K1S6OB2GNN
PubChem	74342
ChemSpider	66938.0

Resources

Reference

CAS NUMBER

1700-37-4

NORMAN SUSDAT

FDA SRS

K1S6OB2GNN

PubChem

74342

ChemSpider

66938.0

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

3-BENZYLOXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References