EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I7Y9616F3R
EPA CompTox	DTXSID7025479

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I7Y9616F3R

EPA CompTox

DTXSID7025479


InChI Key	FRCFWPVMFJMNDP-UHFFFAOYSA-N
Smiles	CC(C)Nc1ccccc1
InChI	InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3

InChI Key

FRCFWPVMFJMNDP-UHFFFAOYSA-N

Smiles

CC(C)Nc1ccccc1

InChI

InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3

Property Name	Value
Molecular Formula	C9H13N1
Molecular Weight	135.1
AlogP	2.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H13N1

Molecular Weight

135.1

AlogP

2.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	768-52-5
NORMAN SUSDAT
FDA SRS	I7Y9616F3R
PubChem	13032
ChemSpider	12490.0

Resources

Reference

CAS NUMBER

768-52-5

NORMAN SUSDAT

FDA SRS

I7Y9616F3R

PubChem

13032

ChemSpider

12490.0

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

N-ISOPROPYLANILINE

Structure

Physicochemical Descriptors

Cross References