EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R7MV6SGC16
EPA CompTox	DTXSID6037483

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R7MV6SGC16

EPA CompTox

DTXSID6037483


InChI Key	HXAIQOCRALNGKB-UHFFFAOYSA-N
Smiles	CCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC
InChI	InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

InChI Key

HXAIQOCRALNGKB-UHFFFAOYSA-N

Smiles

CCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC

InChI

InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C14H21N1O5S1
Molecular Weight	315.11
AlogP	1.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	83.91
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H21N1O5S1

Molecular Weight

315.11

AlogP

1.77

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

83.91

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	187022-11-3
NORMAN SUSDAT
FDA SRS	R7MV6SGC16
PubChem	6426848
ChemSpider	4932268.0

Resources

Reference

CAS NUMBER

187022-11-3

NORMAN SUSDAT

FDA SRS

R7MV6SGC16

PubChem

6426848

ChemSpider

4932268.0

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

ACETOCHLOR ESA

Structure

Physicochemical Descriptors

Cross References