EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BVH4P57R5O
EPA CompTox	DTXSID8041791

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BVH4P57R5O

EPA CompTox

DTXSID8041791


InChI Key	PITWUHDDNUVBPT-UHFFFAOYNA-N
Smiles	CNC(=O)Oc1c(OC(CCl)OC)cccc1
InChI	InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)/t10-/m1/s1

InChI Key

PITWUHDDNUVBPT-UHFFFAOYNA-N

Smiles

CNC(=O)Oc1c(OC(CCl)OC)cccc1

InChI

InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)/t10-/m1/s1

Property Name	Value
Molecular Formula	C11H14Cl1N1O4
Molecular Weight	259.06
AlogP	2.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	60.28
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H14Cl1N1O4

Molecular Weight

259.06

AlogP

2.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

60.28

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	51487-69-5
NORMAN SUSDAT
FDA SRS	BVH4P57R5O
ChemSpider	36591.0

Resources

Reference

CAS NUMBER

51487-69-5

NORMAN SUSDAT

FDA SRS

BVH4P57R5O

ChemSpider

36591.0

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

CLOETHOCARB

Structure

Physicochemical Descriptors

Cross References