EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E2AW5XX09U
EPA CompTox	DTXSID7061568

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E2AW5XX09U

EPA CompTox

DTXSID7061568


InChI Key	FZKAPSZEPRQQGK-UHFFFAOYSA-N
Smiles	OC=1C=CC=CC1N=CC=NC=2C=CC=CC2O
InChI	InChI=1/C14H12N2O2/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18/h1-10,17-18H

InChI Key

FZKAPSZEPRQQGK-UHFFFAOYSA-N

Smiles

OC=1C=CC=CC1N=CC=NC=2C=CC=CC2O

InChI

InChI=1/C14H12N2O2/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18/h1-10,17-18H

Property Name	Value
Molecular Formula	C14H12N2O2
Molecular Weight	240.09
AlogP	3.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	65.18
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12N2O2

Molecular Weight

240.09

AlogP

3.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

65.18

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1149-16-2
NORMAN SUSDAT
FDA SRS	E2AW5XX09U
PubChem	96335

Resources

Reference

CAS NUMBER

1149-16-2

NORMAN SUSDAT

FDA SRS

E2AW5XX09U

PubChem

96335

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENOL, 2,2'-(1,2-ETHANEDIYLIDENEDINITRILO)BIS-

Structure

Physicochemical Descriptors

Cross References