EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	975A63OX2R
EPA CompTox	DTXSID10893627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

975A63OX2R

EPA CompTox

DTXSID10893627


InChI Key	RAMUASXTSSXCMB-UHFFFAOYSA-N
Smiles	CC(C1CC1)NC(=O)C2=CC(=CC(=C2NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)Br)Cl
InChI	InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)

InChI Key

RAMUASXTSSXCMB-UHFFFAOYSA-N

Smiles

CC(C1CC1)NC(=O)C2=CC(=CC(=C2NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)Br)Cl

InChI

InChI=1S/C21H17Br2Cl2N5O2/c1-10(11-4-5-11)27-20(31)13-7-12(24)8-14(22)18(13)28-21(32)16-9-17(23)29-30(16)19-15(25)3-2-6-26-19/h2-3,6-11H,4-5H2,1H3,(H,27,31)(H,28,32)

Property Name	Value
Molecular Formula	C21H17Br2Cl2N5O2
Molecular Weight	598.91
AlogP	6.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	95.89
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H17Br2Cl2N5O2

Molecular Weight

598.91

AlogP

6.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

95.89

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	1031756-98-5
NORMAN SUSDAT
FDA SRS	975A63OX2R

Resources

Reference

CAS NUMBER

1031756-98-5

NORMAN SUSDAT

FDA SRS

975A63OX2R

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

CYCLANILIPROLE

Structure

Physicochemical Descriptors

Cross References