EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1YP2S94RVH
EPA CompTox	DTXSID00905102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1YP2S94RVH

EPA CompTox

DTXSID00905102


InChI Key	NRLIFEGHTNUYFL-QJDHNRDASA-N
Smiles	CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChI	InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1

InChI Key

NRLIFEGHTNUYFL-QJDHNRDASA-N

Smiles

CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C

InChI

InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1

Property Name	Value
Molecular Formula	C16H20Cl2N2O
Molecular Weight	326.1
AlogP	4.19
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	24.83
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H20Cl2N2O

Molecular Weight

326.1

AlogP

4.19

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

24.83

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	171655-91-7
NORMAN SUSDAT
FDA SRS	1YP2S94RVH
PubChem	9614919

Resources

Reference

CAS NUMBER

171655-91-7

NORMAN SUSDAT

FDA SRS

1YP2S94RVH

PubChem

9614919

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

BRASOFENSINE

Structure

Physicochemical Descriptors

Cross References