EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84YC2XPK5Z
EPA CompTox	DTXSID60194277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84YC2XPK5Z

EPA CompTox

DTXSID60194277


InChI Key	VPCGOYHSWIYEMO-UHFFFAOYSA-N
Smiles	Cc1ccc(Oc2ccc(N)cc2)cc1
InChI	InChI=1S/C13H13NO/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3

InChI Key

VPCGOYHSWIYEMO-UHFFFAOYSA-N

Smiles

Cc1ccc(Oc2ccc(N)cc2)cc1

InChI

InChI=1S/C13H13NO/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3

Property Name	Value
Molecular Formula	C13H13N1O1
Molecular Weight	199.1
AlogP	3.37
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H13N1O1

Molecular Weight

199.1

AlogP

3.37

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	41295-20-9
NORMAN SUSDAT
FDA SRS	84YC2XPK5Z
PubChem	94519
ChemSpider	85295.0

Resources

Reference

CAS NUMBER

41295-20-9

NORMAN SUSDAT

FDA SRS

84YC2XPK5Z

PubChem

94519

ChemSpider

85295.0

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-(P-TOLYLOXY)ANILINE

Structure

Physicochemical Descriptors

Cross References