EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7597YZ9367
EPA CompTox	DTXSID9044790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7597YZ9367

EPA CompTox

DTXSID9044790


InChI Key	TWPMMLHBHPYSMT-UHFFFAOYSA-N
Smiles	Cc1cc(Nc2ccccc2)ccc1
InChI	InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3

InChI Key

TWPMMLHBHPYSMT-UHFFFAOYSA-N

Smiles

Cc1cc(Nc2ccccc2)ccc1

InChI

InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3

Property Name	Value
Molecular Formula	C13H13N1
Molecular Weight	183.1
AlogP	3.74
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H13N1

Molecular Weight

183.1

AlogP

3.74

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1205-64-7
NORMAN SUSDAT
FDA SRS	7597YZ9367
PubChem	14569
ChemSpider	13910.0

Resources

Reference

CAS NUMBER

1205-64-7

NORMAN SUSDAT

FDA SRS

7597YZ9367

PubChem

14569

ChemSpider

13910.0

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

3-METHYL-N-PHENYLANILINE

Structure

Physicochemical Descriptors

Cross References