EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O98T3677PA
EPA CompTox	DTXSID8042632

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O98T3677PA

EPA CompTox

DTXSID8042632


InChI Key	MNJNPLVXBISNSX-PBWFPOADSA-N
Smiles	C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(Cl)cc(Cl)c3
InChI	InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?

InChI Key

MNJNPLVXBISNSX-PBWFPOADSA-N

Smiles

C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(Cl)cc(Cl)c3

InChI

InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?

Property Name	Value
Molecular Formula	C15H17Cl2N1O2
Molecular Weight	313.06
AlogP	3.78
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17Cl2N1O2

Molecular Weight

313.06

AlogP

3.78

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	40796-97-2
NORMAN SUSDAT
FDA SRS	O98T3677PA

Resources

Reference

CAS NUMBER

40796-97-2

NORMAN SUSDAT

FDA SRS

O98T3677PA

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

BEMESETRON

Structure

Physicochemical Descriptors

Cross References