EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31LO95HB3M
EPA CompTox	DTXSID6037485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31LO95HB3M

EPA CompTox

DTXSID6037485


InChI Key	UTCJUUGCHWHUNI-UHFFFAOYSA-N
Smiles	CCC1=CC=CC(CC)=C1N(COC)C(=O)CS(O)(=O)=O
InChI	InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

InChI Key

UTCJUUGCHWHUNI-UHFFFAOYSA-N

Smiles

CCC1=CC=CC(CC)=C1N(COC)C(=O)CS(O)(=O)=O

InChI

InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)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	1.64
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

1.64

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	142363-53-9
NORMAN SUSDAT
FDA SRS	31LO95HB3M
PubChem	115236
ChemSpider	103108.0

Resources

Reference

CAS NUMBER

142363-53-9

NORMAN SUSDAT

FDA SRS

31LO95HB3M

PubChem

115236

ChemSpider

103108.0

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

ALACHLOR ESA

Structure

Physicochemical Descriptors

Cross References