EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BJ1N2V028P

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BJ1N2V028P


InChI Key	GQCIBLGQUDFKGX-UHFFFAOYSA-M
Smiles	Clc1cc(Cl)ccc1OC[N+](C)(C)CCCCCCCC.[O-]S(=O)(=O)c2cc(N)ccc2C=Cc1ccc(N)cc1S(O)(=O)=O
InChI	InChI=1/C17H28Cl2NO.C14H14N2O6S2/c1-4-5-6-7-8-9-12-20(2,3)14-21-17-11-10-15(18)13-16(17)19;15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h10-11,13H,4-9,12,14H2,1-3H3;1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/q+1;/p-1

InChI Key

GQCIBLGQUDFKGX-UHFFFAOYSA-M

Smiles

Clc1cc(Cl)ccc1OC[N+](C)(C)CCCCCCCC.[O-]S(=O)(=O)c2cc(N)ccc2C=Cc1ccc(N)cc1S(O)(=O)=O

InChI

InChI=1/C17H28Cl2NO.C14H14N2O6S2/c1-4-5-6-7-8-9-12-20(2,3)14-21-17-11-10-15(18)13-16(17)19;15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h10-11,13H,4-9,12,14H2,1-3H3;1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/q+1;/p-1

Property Name	Value
Molecular Formula	C31H41Cl2N3O7S2
Molecular Weight	701.18
AlogP	6.94
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	172.84
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C31H41Cl2N3O7S2

Molecular Weight

701.18

AlogP

6.94

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

172.84

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	7168-18-5
NORMAN SUSDAT
FDA SRS	BJ1N2V028P

Resources

Reference

CAS NUMBER

7168-18-5

NORMAN SUSDAT

FDA SRS

BJ1N2V028P

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

CHLORPHENOCTIUM AMSONATE

Structure

Physicochemical Descriptors

Cross References