EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9065782

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9065782


InChI Key	CSRPULGNFIOKDV-UHFFFAOYSA-N
Smiles	OC(=O)/C=CC(=O)OCCC#N
InChI	InChI=1S/C7H7NO4/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3H,1,5H2,(H,9,10)/b3-2-

InChI Key

CSRPULGNFIOKDV-UHFFFAOYSA-N

Smiles

OC(=O)/C=CC(=O)OCCC#N

InChI

InChI=1S/C7H7NO4/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3H,1,5H2,(H,9,10)/b3-2-

Property Name	Value
Molecular Formula	C7H7N1O4
Molecular Weight	169.04
AlogP	0.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	87.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H7N1O4

Molecular Weight

169.04

AlogP

0.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

87.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	14533-68-7
NORMAN SUSDAT
PubChem	84507
ChemSpider	21160295.0

Resources

Reference

CAS NUMBER

14533-68-7

NORMAN SUSDAT

PubChem

84507

ChemSpider

21160295.0

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...

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Last update: Monday, 3 November 2025

2-BUTENEDIOIC ACID (2Z)-, MONO(2-CYANOETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References