EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4YC2PY3AEU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4YC2PY3AEU


InChI Key	YNCLPFSAZFGQCD-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1)NC(=N)NC(=N)N2CCN(C(=N)NC(=N)NC3=CC=C(Cl)C=C3)CC2
InChI	InChI=1/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)

InChI Key

YNCLPFSAZFGQCD-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1)NC(=N)NC(=N)N2CCN(C(=N)NC(=N)NC3=CC=C(Cl)C=C3)CC2

InChI

InChI=1/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)

Property Name	Value
Molecular Formula	C20H24Cl2N10
Molecular Weight	474.16
AlogP	3.05
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	2.0
Polar Surface Area	150.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H24Cl2N10

Molecular Weight

474.16

AlogP

3.05

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

2.0

Polar Surface Area

150.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	5636-92-0
NORMAN SUSDAT
FDA SRS	4YC2PY3AEU

Resources

Reference

CAS NUMBER

5636-92-0

NORMAN SUSDAT

FDA SRS

4YC2PY3AEU

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

PICLOXYDINE

Structure

Physicochemical Descriptors

Cross References