EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3AZH5U97V3
EPA CompTox	DTXSID5066908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3AZH5U97V3

EPA CompTox

DTXSID5066908


InChI Key	RFRXYOZZAPXFFD-UHFFFAOYSA-N
Smiles	CC(OCc1ccccc1)OCc1ccccc1
InChI	InChI=1S/C16H18O2/c1-14(17-12-15-8-4-2-5-9-15)18-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3

InChI Key

RFRXYOZZAPXFFD-UHFFFAOYSA-N

Smiles

CC(OCc1ccccc1)OCc1ccccc1

InChI

InChI=1S/C16H18O2/c1-14(17-12-15-8-4-2-5-9-15)18-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3

Property Name	Value
Molecular Formula	C16H18O2
Molecular Weight	242.13
AlogP	3.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H18O2

Molecular Weight

242.13

AlogP

3.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	23556-90-3
NORMAN SUSDAT
FDA SRS	3AZH5U97V3
PubChem	90160
ChemSpider	81200.0

Resources

Reference

CAS NUMBER

23556-90-3

NORMAN SUSDAT

FDA SRS

3AZH5U97V3

PubChem

90160

ChemSpider

81200.0

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

ACETALDEHYDE DIBENZYL ACETAL

Structure

Physicochemical Descriptors

Cross References