EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AYK489T98N
EPA CompTox	DTXSID5037739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AYK489T98N

EPA CompTox

DTXSID5037739


InChI Key	JTTMYKSFKOOQLP-UHFFFAOYSA-N
Smiles	C2=C(NC1=CC=CC=C1)C=CC(=C2)O
InChI	InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H

InChI Key

JTTMYKSFKOOQLP-UHFFFAOYSA-N

Smiles

C2=C(NC1=CC=CC=C1)C=CC(=C2)O

InChI

InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H

Property Name	Value
Molecular Formula	C12H11N1O1
Molecular Weight	185.08
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.26
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H11N1O1

Molecular Weight

185.08

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.26

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	122-37-2
NORMAN SUSDAT
FDA SRS	AYK489T98N
PubChem	31208
ChemSpider	21111849.0

Resources

Reference

CAS NUMBER

122-37-2

NORMAN SUSDAT

FDA SRS

AYK489T98N

PubChem

31208

ChemSpider

21111849.0

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

4-ANILINOPHENOL

Structure

Physicochemical Descriptors

Cross References