EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZED2J2DT8R
EPA CompTox	DTXSID60213154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZED2J2DT8R

EPA CompTox

DTXSID60213154


InChI Key	JLNMBIKJQAKQBH-UHFFFAOYSA-N
Smiles	NC1=CC=C(C=C1)C2CCCCC2
InChI	InChI=1/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2

InChI Key

JLNMBIKJQAKQBH-UHFFFAOYSA-N

Smiles

NC1=CC=C(C=C1)C2CCCCC2

InChI

InChI=1/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2

Property Name	Value
Molecular Formula	C12H17N
Molecular Weight	175.14
AlogP	3.32
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H17N

Molecular Weight

175.14

AlogP

3.32

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6373-50-8
NORMAN SUSDAT
FDA SRS	ZED2J2DT8R
PubChem	80764

Resources

Reference

CAS NUMBER

6373-50-8

NORMAN SUSDAT

FDA SRS

ZED2J2DT8R

PubChem

80764

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-CYCLOHEXYLANILINE

Structure

Physicochemical Descriptors

Cross References