EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	997U222F6A
EPA CompTox	DTXSID601000562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

997U222F6A

EPA CompTox

DTXSID601000562


InChI Key	MFYJBAQONVFIFC-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(C=C1)CCCCO
InChI	InChI=1/C10H13NO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2

InChI Key

MFYJBAQONVFIFC-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(C=C1)CCCCO

InChI

InChI=1/C10H13NO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2

Property Name	Value
Molecular Formula	C10H14NO3
Molecular Weight	195.09
AlogP	1.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14NO3

Molecular Weight

195.09

AlogP

1.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

63.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	79524-20-2
NORMAN SUSDAT
FDA SRS	997U222F6A
PubChem	590869

Resources

Reference

CAS NUMBER

79524-20-2

NORMAN SUSDAT

FDA SRS

997U222F6A

PubChem

590869

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

4-(4-NITROPHENYL)BUTAN-1-OL

Structure

Physicochemical Descriptors

Cross References