EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R4V8VYQ7XL
EPA CompTox	DTXSID4021559

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R4V8VYQ7XL

EPA CompTox

DTXSID4021559


InChI Key	FCGKUUOTWLWJHE-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=O;CC(C)(C)c1cc(cc(c1O)C(C)(C)C)[N+]([O-])=O
InChI	InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

InChI Key

FCGKUUOTWLWJHE-UHFFFAOYSA-N

Smiles

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=O;CC(C)(C)c1cc(cc(c1O)C(C)(C)C)[N+]([O-])=O

InChI

InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

Property Name	Value
Molecular Formula	C14H21N1O3
Molecular Weight	251.15
AlogP	3.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H21N1O3

Molecular Weight

251.15

AlogP

3.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	728-40-5
NORMAN SUSDAT
FDA SRS	R4V8VYQ7XL

Resources

Reference

CAS NUMBER

728-40-5

NORMAN SUSDAT

FDA SRS

R4V8VYQ7XL

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

2,6-DI-TERT-BUTYL-4-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References