EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XT2J9SJ6RS
EPA CompTox	DTXSID2062876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XT2J9SJ6RS

EPA CompTox

DTXSID2062876


InChI Key	ACYQQFWLJXHFND-UHFFFAOYSA-N
Smiles	OCC#CCOC(=O)Nc1cccc(Cl)c1
InChI	InChI=1S/C11H10ClNO3/c12-9-4-3-5-10(8-9)13-11(15)16-7-2-1-6-14/h3-5,8,14H,6-7H2,(H,13,15)

InChI Key

ACYQQFWLJXHFND-UHFFFAOYSA-N

Smiles

OCC#CCOC(=O)Nc1cccc(Cl)c1

InChI

InChI=1S/C11H10ClNO3/c12-9-4-3-5-10(8-9)13-11(15)16-7-2-1-6-14/h3-5,8,14H,6-7H2,(H,13,15)

Property Name	Value
Molecular Formula	C11H10Cl1N1O3
Molecular Weight	239.03
AlogP	1.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.05
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H10Cl1N1O3

Molecular Weight

239.03

AlogP

1.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.05

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3159-28-2
NORMAN SUSDAT
FDA SRS	XT2J9SJ6RS
PubChem	76620
ChemSpider	69084.0

Resources

Reference

CAS NUMBER

3159-28-2

NORMAN SUSDAT

FDA SRS

XT2J9SJ6RS

PubChem

76620

ChemSpider

69084.0

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

4-HYDROXY-2-BUTYNYL (3-CHLOROPHENYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References