EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	T29JGK5V4R
EPA CompTox	DTXSID2051508

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

T29JGK5V4R

EPA CompTox

DTXSID2051508


InChI Key	ZRMMVODKVLXCBB-UHFFFAOYSA-N
Smiles	C1CCC(CC1)Nc1ccc(Nc2ccccc2)cc1
InChI	InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2

InChI Key

ZRMMVODKVLXCBB-UHFFFAOYSA-N

Smiles

C1CCC(CC1)Nc1ccc(Nc2ccccc2)cc1

InChI

InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2

Property Name	Value
Molecular Formula	C18H22N2
Molecular Weight	266.18
AlogP	5.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	24.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H22N2

Molecular Weight

266.18

AlogP

5.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

24.06

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	101-87-1
NORMAN SUSDAT
FDA SRS	T29JGK5V4R
PubChem	92093
ChemSpider	83143.0

Resources

Reference

CAS NUMBER

101-87-1

NORMAN SUSDAT

FDA SRS

T29JGK5V4R

PubChem

92093

ChemSpider

83143.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-CYCLOHEXYL-N'-PHENYL-4-PHENYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References