EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70893825

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70893825


InChI Key	ZQIWUAMQMRFJEB-QGZVFWFLSA-N
Smiles	CCOC(=O)CC[C@H](NC(=O)c1ccc(CCCC=O)cc1)C(=O)OCC
InChI	InChI=1S/C20H27NO6/c1-3-26-18(23)13-12-17(20(25)27-4-2)21-19(24)16-10-8-15(9-11-16)7-5-6-14-22/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,21,24)/t17-/m1/s1

InChI Key

ZQIWUAMQMRFJEB-QGZVFWFLSA-N

Smiles

CCOC(=O)CC[C@H](NC(=O)c1ccc(CCCC=O)cc1)C(=O)OCC

InChI

InChI=1S/C20H27NO6/c1-3-26-18(23)13-12-17(20(25)27-4-2)21-19(24)16-10-8-15(9-11-16)7-5-6-14-22/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,21,24)/t17-/m1/s1

Property Name	Value
Molecular Formula	C20H27N1O6
Molecular Weight	377.18
AlogP	2.21
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	98.77
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H27N1O6

Molecular Weight

377.18

AlogP

2.21

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

98.77

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	908145-87-9
NORMAN SUSDAT
PubChem	10926929
ChemSpider	9102173.0

Resources

Reference

CAS NUMBER

908145-87-9

NORMAN SUSDAT

PubChem

10926929

ChemSpider

9102173.0

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

DIETHYL N-[4-(4-OXOBUTYL)BENZOYL]-L-GLUTAMATE

Structure

Physicochemical Descriptors

Cross References