EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7GT4SC5XWM
EPA CompTox	DTXSID801031971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7GT4SC5XWM

EPA CompTox

DTXSID801031971


InChI Key	BVTLIIQDQAUXOI-UHFFFAOYSA-N
Smiles	OC1=CC=C(N=CC=2C=CC=CC2)C=C1
InChI	InChI=1/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H

InChI Key

BVTLIIQDQAUXOI-UHFFFAOYSA-N

Smiles

OC1=CC=C(N=CC=2C=CC=CC2)C=C1

InChI

InChI=1/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H

Property Name	Value
Molecular Formula	C13H11NO
Molecular Weight	197.08
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H11NO

Molecular Weight

197.08

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	40340-14-5
NORMAN SUSDAT
FDA SRS	7GT4SC5XWM
PubChem	11501

Resources

Reference

CAS NUMBER

40340-14-5

NORMAN SUSDAT

FDA SRS

7GT4SC5XWM

PubChem

11501

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

4-BENZYLIDENEAMINOPHENOL

Structure

Physicochemical Descriptors

Cross References