EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	D888C394VO
EPA CompTox	DTXSID4024195

Keyword(s):

Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

D888C394VO

EPA CompTox

DTXSID4024195


InChI Key	WHKUVVPPKQRRBV-UHFFFAOYSA-N
Smiles	c1(c(cc(Cl)cc1)C)OCC(O)=O
InChI	InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

InChI Key

WHKUVVPPKQRRBV-UHFFFAOYSA-N

Smiles

c1(c(cc(Cl)cc1)C)OCC(O)=O

InChI

InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C9H9Cl1O3
Molecular Weight	200.02
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9Cl1O3

Molecular Weight

200.02

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	94-74-6
NORMAN SUSDAT
FDA SRS	D888C394VO
PubChem	7204
ChemSpider	6935.0

Resources

Reference

CAS NUMBER

94-74-6

NORMAN SUSDAT

FDA SRS

D888C394VO

PubChem

7204

ChemSpider

6935.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MCPA

Structure

Physicochemical Descriptors

Cross References